# The following input file describes water according to the SPC/E model, but # allows the water to be a non-ridgid rotor. The equilibrium geometry of the water # is taken to be the one of the SPC/E model, the charges on the H's and O's and the # Lennard-Jonnes of the O-O is also taken from the SPC/E model, the OH bond stretch, # and the H-O-H bond bending potentials are taken from the Ferguson force-field. # # The obtained water force-field closely resembles the Ferguson force-field. The # difference is in the fact that our field does not have a cubic bond stretching OH # potential contirbution. Furgeson took the same functional form, with the cubic term # and used the parameters according to an SPC-like model (he used slightly different # parameter values, if you are precise about things ;-). Our field, in the # equilibrium geometry of H2O, corresponds to the SPC/E force-field. # # REFS. Ferguson: D. Ferguson, J. Comput. Chem., 16 (1995) 501. # SPC & SPC/E: H. J. C. Berendsen, J. P. M. Postma, W. F. von Gunsteren, # J. Hermans, Intermolecular Forces, B. Pullman ed., Reidel: # Dordrecht, Holland, 1981, 331-342. # # first define some colors color id=0 rgb=[1.0,1.0,1.0] color id=1 rgb=[1.0,0.0,0.0] color id=2 rgb=[0.0,1.0,0.0] color id=3 rgb=[0.0,0.0,1.0] # define the dynamical box box periodic=[35.1976,35.1976,35.1976] # generating a model of 216 water molecules with density equal to 1 g/l ... # a single water molecule translate x=-14.6657 y=-14.6657 z=-14.6657 rotate deg=343 axis=[0.114,0.223,0.085] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=0 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=1 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=3 id=2 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10000 { 0 2 1 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10001 { 0 2 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10002 { 2 1 } interaction coulomb f=-1.0 id=10003 { 0 1 2 } # a single water molecule translate x=-14.6657 y=-14.6657 z=-8.7994 rotate deg=113 axis=[0.665,-0.386,0.508] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=3 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=4 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=3 id=5 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10004 { 3 5 4 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10005 { 3 5 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10006 { 5 4 } interaction coulomb f=-1.0 id=10007 { 3 4 5 } # a single water molecule translate x=-14.6657 y=-14.6657 z=-2.93313 rotate deg=249 axis=[-0.421,0.638,0.973] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=6 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=7 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=3 id=8 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10008 { 6 8 7 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10009 { 6 8 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10010 { 8 7 } interaction coulomb f=-1.0 id=10011 { 6 7 8 } # a single water molecule translate x=-14.6657 y=-14.6657 z=2.93313 rotate deg=50 axis=[0.941,-0.763,-0.926] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=9 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=10 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=3 id=11 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10012 { 9 11 10 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10013 { 9 11 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10014 { 11 10 } interaction coulomb f=-1.0 id=10015 { 9 10 11 } # a single water molecule translate x=-14.6657 y=-14.6657 z=8.7994 rotate deg=60 axis=[-0.426,-0.172,-0.736] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=12 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=13 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=14 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10016 { 12 14 13 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10017 { 12 14 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10018 { 14 13 } interaction coulomb f=-1.0 id=10019 { 12 13 14 } # a single water molecule translate x=-14.6657 y=-14.6657 z=14.6657 rotate deg=251 axis=[-0.368,0.433,0.571] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=15 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=16 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=17 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10020 { 15 17 16 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10021 { 15 17 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10022 { 17 16 } interaction coulomb f=-1.0 id=10023 { 15 16 17 } # a single water molecule translate x=-14.6657 y=-8.7994 z=-14.6657 rotate deg=62 axis=[-0.53,0.138,-0.123] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=18 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=19 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=20 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10024 { 18 20 19 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10025 { 18 20 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10026 { 20 19 } interaction coulomb f=-1.0 id=10027 { 18 19 20 } # a single water molecule translate x=-14.6657 y=-8.7994 z=-8.7994 rotate deg=307 axis=[-0.135,-0.929,-0.802] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=21 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=22 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=23 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10028 { 21 23 22 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10029 { 21 23 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10030 { 23 22 } interaction coulomb f=-1.0 id=10031 { 21 22 23 } # a single water molecule translate x=-14.6657 y=-8.7994 z=-2.93313 rotate deg=342 axis=[-0.058,-0.069,0.833] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=24 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=25 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=26 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10032 { 24 26 25 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10033 { 24 26 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10034 { 26 25 } interaction coulomb f=-1.0 id=10035 { 24 25 26 } # a single water molecule translate x=-14.6657 y=-8.7994 z=2.93313 rotate deg=73 axis=[0.544,-0.011,0.958] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=27 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=28 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=29 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10036 { 27 29 28 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10037 { 27 29 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10038 { 29 28 } interaction coulomb f=-1.0 id=10039 { 27 28 29 } # a single water molecule translate x=-14.6657 y=-8.7994 z=8.7994 rotate deg=69 axis=[-0.373,0.579,0.081] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=30 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=31 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=32 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10040 { 30 32 31 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10041 { 30 32 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10042 { 32 31 } interaction coulomb f=-1.0 id=10043 { 30 31 32 } # a single water molecule translate x=-14.6657 y=-8.7994 z=14.6657 rotate deg=104 axis=[0.463,-0.198,0.676] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=33 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=34 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=35 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10044 { 33 35 34 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10045 { 33 35 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10046 { 35 34 } interaction coulomb f=-1.0 id=10047 { 33 34 35 } # a single water molecule translate x=-14.6657 y=-2.93313 z=-14.6657 rotate deg=155 axis=[0.63,0.587,-0.526] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=36 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=37 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=38 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10048 { 36 38 37 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10049 { 36 38 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10050 { 38 37 } interaction coulomb f=-1.0 id=10051 { 36 37 38 } # a single water molecule translate x=-14.6657 y=-2.93313 z=-8.7994 rotate deg=91 axis=[0.02,-0.956,-0.873] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=39 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=40 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=41 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10052 { 39 41 40 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10053 { 39 41 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10054 { 41 40 } interaction coulomb f=-1.0 id=10055 { 39 40 41 } # a single water molecule translate x=-14.6657 y=-2.93313 z=-2.93313 rotate deg=302 axis=[-0.17,0.004,-0.281] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=42 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=43 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=44 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10056 { 42 44 43 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10057 { 42 44 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10058 { 44 43 } interaction coulomb f=-1.0 id=10059 { 42 43 44 } # a single water molecule translate x=-14.6657 y=-2.93313 z=2.93313 rotate deg=105 axis=[0.075,-0.084,0.673] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=45 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=46 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=47 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10060 { 45 47 46 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10061 { 45 47 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10062 { 47 46 } interaction coulomb f=-1.0 id=10063 { 45 46 47 } # a single water molecule translate x=-14.6657 y=-2.93313 z=8.7994 rotate deg=56 axis=[0.495,0.154,-0.729] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=48 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=49 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=50 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10064 { 48 50 49 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10065 { 48 50 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10066 { 50 49 } interaction coulomb f=-1.0 id=10067 { 48 49 50 } # a single water molecule translate x=-14.6657 y=-2.93313 z=14.6657 rotate deg=193 axis=[-0.857,0.876,-0.895] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=51 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=52 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=53 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10068 { 51 53 52 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10069 { 51 53 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10070 { 53 52 } interaction coulomb f=-1.0 id=10071 { 51 52 53 } # a single water molecule translate x=-14.6657 y=2.93313 z=-14.6657 rotate deg=342 axis=[0.455,0.186,-0.367] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=54 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=55 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=56 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10072 { 54 56 55 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10073 { 54 56 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10074 { 56 55 } interaction coulomb f=-1.0 id=10075 { 54 55 56 } # a single water molecule translate x=-14.6657 y=2.93313 z=-8.7994 rotate deg=74 axis=[0.636,0.957,-0.75] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=57 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=58 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=59 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10076 { 57 59 58 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10077 { 57 59 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10078 { 59 58 } interaction coulomb f=-1.0 id=10079 { 57 58 59 } # a single water molecule translate x=-14.6657 y=2.93313 z=-2.93313 rotate deg=7 axis=[0.192,-0.276,-0.178] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=60 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=61 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=62 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10080 { 60 62 61 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10081 { 60 62 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10082 { 62 61 } interaction coulomb f=-1.0 id=10083 { 60 61 62 } # a single water molecule translate x=-14.6657 y=2.93313 z=2.93313 rotate deg=68 axis=[-0.584,-0.403,0.349] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=63 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=64 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=65 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10084 { 63 65 64 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10085 { 63 65 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10086 { 65 64 } interaction coulomb f=-1.0 id=10087 { 63 64 65 } # a single water molecule translate x=-14.6657 y=2.93313 z=8.7994 rotate deg=314 axis=[0.601,-0.932,-0.06] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=66 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=67 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=68 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10088 { 66 68 67 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10089 { 66 68 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10090 { 68 67 } interaction coulomb f=-1.0 id=10091 { 66 67 68 } # a single water molecule translate x=-14.6657 y=2.93313 z=14.6657 rotate deg=116 axis=[-0.368,-0.739,0.988] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=69 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=70 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=71 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10092 { 69 71 70 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10093 { 69 71 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10094 { 71 70 } interaction coulomb f=-1.0 id=10095 { 69 70 71 } # a single water molecule translate x=-14.6657 y=8.7994 z=-14.6657 rotate deg=106 axis=[0.414,0.906,-0.539] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=72 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=73 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=74 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10096 { 72 74 73 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10097 { 72 74 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10098 { 74 73 } interaction coulomb f=-1.0 id=10099 { 72 73 74 } # a single water molecule translate x=-14.6657 y=8.7994 z=-8.7994 rotate deg=315 axis=[0.43,-0.434,0.622] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=75 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=76 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=77 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10100 { 75 77 76 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10101 { 75 77 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10102 { 77 76 } interaction coulomb f=-1.0 id=10103 { 75 76 77 } # a single water molecule translate x=-14.6657 y=8.7994 z=-2.93313 rotate deg=107 axis=[0.399,0.903,0.098] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=78 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=79 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=80 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10104 { 78 80 79 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10105 { 78 80 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10106 { 80 79 } interaction coulomb f=-1.0 id=10107 { 78 79 80 } # a single water molecule translate x=-14.6657 y=8.7994 z=2.93313 rotate deg=357 axis=[0.508,0.348,0.244] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=81 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=82 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=83 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10108 { 81 83 82 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10109 { 81 83 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10110 { 83 82 } interaction coulomb f=-1.0 id=10111 { 81 82 83 } # a single water molecule translate x=-14.6657 y=8.7994 z=8.7994 rotate deg=61 axis=[0.72,0.714,-0.441] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=84 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=85 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=86 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10112 { 84 86 85 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10113 { 84 86 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10114 { 86 85 } interaction coulomb f=-1.0 id=10115 { 84 85 86 } # a single water molecule translate x=-14.6657 y=8.7994 z=14.6657 rotate deg=105 axis=[-0.689,0.556,0.381] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=87 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=88 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=89 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10116 { 87 89 88 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10117 { 87 89 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10118 { 89 88 } interaction coulomb f=-1.0 id=10119 { 87 88 89 } # a single water molecule translate x=-14.6657 y=14.6657 z=-14.6657 rotate deg=40 axis=[0.271,0.969,0.883] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=90 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=91 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=92 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10120 { 90 92 91 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10121 { 90 92 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10122 { 92 91 } interaction coulomb f=-1.0 id=10123 { 90 91 92 } # a single water molecule translate x=-14.6657 y=14.6657 z=-8.7994 rotate deg=177 axis=[-0.771,0.519,0.325] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=93 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=94 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=95 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10124 { 93 95 94 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10125 { 93 95 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10126 { 95 94 } interaction coulomb f=-1.0 id=10127 { 93 94 95 } # a single water molecule translate x=-14.6657 y=14.6657 z=-2.93313 rotate deg=189 axis=[0.073,0.433,-0.856] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=96 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=97 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=98 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10128 { 96 98 97 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10129 { 96 98 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10130 { 98 97 } interaction coulomb f=-1.0 id=10131 { 96 97 98 } # a single water molecule translate x=-14.6657 y=14.6657 z=2.93313 rotate deg=257 axis=[0.647,0.414,0.035] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=99 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=100 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=101 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10132 { 99 101 100 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10133 { 99 101 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10134 { 101 100 } interaction coulomb f=-1.0 id=10135 { 99 100 101 } # a single water molecule translate x=-14.6657 y=14.6657 z=8.7994 rotate deg=346 axis=[0.317,0.781,0.376] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=102 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=103 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=104 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10136 { 102 104 103 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10137 { 102 104 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10138 { 104 103 } interaction coulomb f=-1.0 id=10139 { 102 103 104 } # a single water molecule translate x=-14.6657 y=14.6657 z=14.6657 rotate deg=208 axis=[0.129,-0.732,0.171] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=105 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=106 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=107 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10140 { 105 107 106 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10141 { 105 107 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10142 { 107 106 } interaction coulomb f=-1.0 id=10143 { 105 106 107 } # a single water molecule translate x=-8.7994 y=-14.6657 z=-14.6657 rotate deg=183 axis=[0.981,0.73,-0.368] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=108 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=109 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=110 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10144 { 108 110 109 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10145 { 108 110 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10146 { 110 109 } interaction coulomb f=-1.0 id=10147 { 108 109 110 } # a single water molecule translate x=-8.7994 y=-14.6657 z=-8.7994 rotate deg=268 axis=[0.285,0.66,0.851] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=111 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=112 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=113 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10148 { 111 113 112 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10149 { 111 113 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10150 { 113 112 } interaction coulomb f=-1.0 id=10151 { 111 112 113 } # a single water molecule translate x=-8.7994 y=-14.6657 z=-2.93313 rotate deg=276 axis=[0.277,0.382,0.755] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=114 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=115 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=116 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10152 { 114 116 115 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10153 { 114 116 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10154 { 116 115 } interaction coulomb f=-1.0 id=10155 { 114 115 116 } # a single water molecule translate x=-8.7994 y=-14.6657 z=2.93313 rotate deg=326 axis=[-0.451,0.079,-0.555] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=117 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=118 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=119 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10156 { 117 119 118 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10157 { 117 119 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10158 { 119 118 } interaction coulomb f=-1.0 id=10159 { 117 118 119 } # a single water molecule translate x=-8.7994 y=-14.6657 z=8.7994 rotate deg=299 axis=[-0.488,-0.764,0.772] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=120 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=121 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=122 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10160 { 120 122 121 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10161 { 120 122 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10162 { 122 121 } interaction coulomb f=-1.0 id=10163 { 120 121 122 } # a single water molecule translate x=-8.7994 y=-14.6657 z=14.6657 rotate deg=1 axis=[0.65,-0.193,-0.5] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=123 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=124 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=125 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10164 { 123 125 124 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10165 { 123 125 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10166 { 125 124 } interaction coulomb f=-1.0 id=10167 { 123 124 125 } # a single water molecule translate x=-8.7994 y=-8.7994 z=-14.6657 rotate deg=314 axis=[-0.764,0.876,0.086] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=126 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=127 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=128 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10168 { 126 128 127 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10169 { 126 128 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10170 { 128 127 } interaction coulomb f=-1.0 id=10171 { 126 127 128 } # a single water molecule translate x=-8.7994 y=-8.7994 z=-8.7994 rotate deg=347 axis=[-0.856,-0.743,0.509] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=129 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=130 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=131 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10172 { 129 131 130 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10173 { 129 131 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10174 { 131 130 } interaction coulomb f=-1.0 id=10175 { 129 130 131 } # a single water molecule translate x=-8.7994 y=-8.7994 z=-2.93313 rotate deg=107 axis=[0.635,-0.859,-0.936] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=132 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=133 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=134 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10176 { 132 134 133 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10177 { 132 134 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10178 { 134 133 } interaction coulomb f=-1.0 id=10179 { 132 133 134 } # a single water molecule translate x=-8.7994 y=-8.7994 z=2.93313 rotate deg=112 axis=[0.449,0.563,-0.228] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=135 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=136 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=137 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10180 { 135 137 136 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10181 { 135 137 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10182 { 137 136 } interaction coulomb f=-1.0 id=10183 { 135 136 137 } # a single water molecule translate x=-8.7994 y=-8.7994 z=8.7994 rotate deg=275 axis=[-0.407,-0.474,0.879] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=138 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=139 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=140 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10184 { 138 140 139 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10185 { 138 140 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10186 { 140 139 } interaction coulomb f=-1.0 id=10187 { 138 139 140 } # a single water molecule translate x=-8.7994 y=-8.7994 z=14.6657 rotate deg=98 axis=[0.605,0.971,-0.237] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=141 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=142 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=143 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10188 { 141 143 142 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10189 { 141 143 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10190 { 143 142 } interaction coulomb f=-1.0 id=10191 { 141 142 143 } # a single water molecule translate x=-8.7994 y=-2.93313 z=-14.6657 rotate deg=75 axis=[-0.793,-0.818,0.572] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=144 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=145 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=146 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10192 { 144 146 145 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10193 { 144 146 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10194 { 146 145 } interaction coulomb f=-1.0 id=10195 { 144 145 146 } # a single water molecule translate x=-8.7994 y=-2.93313 z=-8.7994 rotate deg=183 axis=[-0.011,-0.928,-0.529] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=147 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=148 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=149 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10196 { 147 149 148 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10197 { 147 149 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10198 { 149 148 } interaction coulomb f=-1.0 id=10199 { 147 148 149 } # a single water molecule translate x=-8.7994 y=-2.93313 z=-2.93313 rotate deg=56 axis=[0.596,0.557,-0.763] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=150 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=151 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=152 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10200 { 150 152 151 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10201 { 150 152 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10202 { 152 151 } interaction coulomb f=-1.0 id=10203 { 150 151 152 } # a single water molecule translate x=-8.7994 y=-2.93313 z=2.93313 rotate deg=53 axis=[0.462,0.394,0.16] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=153 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=154 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=155 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10204 { 153 155 154 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10205 { 153 155 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10206 { 155 154 } interaction coulomb f=-1.0 id=10207 { 153 154 155 } # a single water molecule translate x=-8.7994 y=-2.93313 z=8.7994 rotate deg=304 axis=[0.182,-0.128,0.312] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=156 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=157 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=158 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10208 { 156 158 157 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10209 { 156 158 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10210 { 158 157 } interaction coulomb f=-1.0 id=10211 { 156 157 158 } # a single water molecule translate x=-8.7994 y=-2.93313 z=14.6657 rotate deg=249 axis=[-0.917,-0.917,0.004] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=159 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=160 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=161 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10212 { 159 161 160 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10213 { 159 161 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10214 { 161 160 } interaction coulomb f=-1.0 id=10215 { 159 160 161 } # a single water molecule translate x=-8.7994 y=2.93313 z=-14.6657 rotate deg=164 axis=[-0.743,-0.47,0.817] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=162 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=163 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=164 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10216 { 162 164 163 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10217 { 162 164 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10218 { 164 163 } interaction coulomb f=-1.0 id=10219 { 162 163 164 } # a single water molecule translate x=-8.7994 y=2.93313 z=-8.7994 rotate deg=170 axis=[-0.499,-0.772,0.275] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=165 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=166 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=167 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10220 { 165 167 166 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10221 { 165 167 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10222 { 167 166 } interaction coulomb f=-1.0 id=10223 { 165 166 167 } # a single water molecule translate x=-8.7994 y=2.93313 z=-2.93313 rotate deg=244 axis=[-0.59,-0.505,0.861] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=168 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=169 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=170 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10224 { 168 170 169 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10225 { 168 170 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10226 { 170 169 } interaction coulomb f=-1.0 id=10227 { 168 169 170 } # a single water molecule translate x=-8.7994 y=2.93313 z=2.93313 rotate deg=74 axis=[-0.786,-0.669,0.918] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=171 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=172 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=173 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10228 { 171 173 172 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10229 { 171 173 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10230 { 173 172 } interaction coulomb f=-1.0 id=10231 { 171 172 173 } # a single water molecule translate x=-8.7994 y=2.93313 z=8.7994 rotate deg=222 axis=[0.536,0.803,-0.507] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=174 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=175 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=176 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10232 { 174 176 175 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10233 { 174 176 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10234 { 176 175 } interaction coulomb f=-1.0 id=10235 { 174 175 176 } # a single water molecule translate x=-8.7994 y=2.93313 z=14.6657 rotate deg=315 axis=[0.196,0.652,0.389] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=177 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=178 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=179 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10236 { 177 179 178 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10237 { 177 179 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10238 { 179 178 } interaction coulomb f=-1.0 id=10239 { 177 178 179 } # a single water molecule translate x=-8.7994 y=8.7994 z=-14.6657 rotate deg=62 axis=[-0.828,-0.299,-0.343] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=180 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=181 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=182 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10240 { 180 182 181 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10241 { 180 182 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10242 { 182 181 } interaction coulomb f=-1.0 id=10243 { 180 181 182 } # a single water molecule translate x=-8.7994 y=8.7994 z=-8.7994 rotate deg=346 axis=[-0.568,0.66,-0.422] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=183 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=184 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=185 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10244 { 183 185 184 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10245 { 183 185 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10246 { 185 184 } interaction coulomb f=-1.0 id=10247 { 183 184 185 } # a single water molecule translate x=-8.7994 y=8.7994 z=-2.93313 rotate deg=71 axis=[-0.81,-0.605,-0.801] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=186 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=187 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=188 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10248 { 186 188 187 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10249 { 186 188 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10250 { 188 187 } interaction coulomb f=-1.0 id=10251 { 186 187 188 } # a single water molecule translate x=-8.7994 y=8.7994 z=2.93313 rotate deg=301 axis=[-0.73,0.122,-0.305] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=189 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=190 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=191 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10252 { 189 191 190 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10253 { 189 191 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10254 { 191 190 } interaction coulomb f=-1.0 id=10255 { 189 190 191 } # a single water molecule translate x=-8.7994 y=8.7994 z=8.7994 rotate deg=120 axis=[0.264,-0.444,0.374] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=192 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=193 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=194 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10256 { 192 194 193 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10257 { 192 194 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10258 { 194 193 } interaction coulomb f=-1.0 id=10259 { 192 193 194 } # a single water molecule translate x=-8.7994 y=8.7994 z=14.6657 rotate deg=42 axis=[-0.465,0.292,-0.416] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=195 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=196 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=197 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10260 { 195 197 196 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10261 { 195 197 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10262 { 197 196 } interaction coulomb f=-1.0 id=10263 { 195 196 197 } # a single water molecule translate x=-8.7994 y=14.6657 z=-14.6657 rotate deg=42 axis=[-0.258,0.076,-0.637] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=198 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=199 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=200 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10264 { 198 200 199 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10265 { 198 200 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10266 { 200 199 } interaction coulomb f=-1.0 id=10267 { 198 199 200 } # a single water molecule translate x=-8.7994 y=14.6657 z=-8.7994 rotate deg=222 axis=[-0.624,0.4,0.964] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=201 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=202 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=203 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10268 { 201 203 202 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10269 { 201 203 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10270 { 203 202 } interaction coulomb f=-1.0 id=10271 { 201 202 203 } # a single water molecule translate x=-8.7994 y=14.6657 z=-2.93313 rotate deg=332 axis=[-0.899,-0.379,-0.55] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=204 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=205 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=206 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10272 { 204 206 205 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10273 { 204 206 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10274 { 206 205 } interaction coulomb f=-1.0 id=10275 { 204 205 206 } # a single water molecule translate x=-8.7994 y=14.6657 z=2.93313 rotate deg=308 axis=[0.929,0.027,-0.131] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=207 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=208 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=209 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10276 { 207 209 208 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10277 { 207 209 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10278 { 209 208 } interaction coulomb f=-1.0 id=10279 { 207 208 209 } # a single water molecule translate x=-8.7994 y=14.6657 z=8.7994 rotate deg=81 axis=[0.07,0.067,-0.894] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=210 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=211 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=212 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10280 { 210 212 211 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10281 { 210 212 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10282 { 212 211 } interaction coulomb f=-1.0 id=10283 { 210 211 212 } # a single water molecule translate x=-8.7994 y=14.6657 z=14.6657 rotate deg=340 axis=[0.837,-0.199,-0.981] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=213 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=214 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=215 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10284 { 213 215 214 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10285 { 213 215 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10286 { 215 214 } interaction coulomb f=-1.0 id=10287 { 213 214 215 } # a single water molecule translate x=-2.93313 y=-14.6657 z=-14.6657 rotate deg=299 axis=[0.004,0.041,-0.773] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=216 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=217 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=218 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10288 { 216 218 217 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10289 { 216 218 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10290 { 218 217 } interaction coulomb f=-1.0 id=10291 { 216 217 218 } # a single water molecule translate x=-2.93313 y=-14.6657 z=-8.7994 rotate deg=253 axis=[-0.668,-0.19,-0.095] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=219 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=220 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=221 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10292 { 219 221 220 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10293 { 219 221 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10294 { 221 220 } interaction coulomb f=-1.0 id=10295 { 219 220 221 } # a single water molecule translate x=-2.93313 y=-14.6657 z=-2.93313 rotate deg=326 axis=[0.534,-0.084,-0.34] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=222 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=223 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=224 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10296 { 222 224 223 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10297 { 222 224 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10298 { 224 223 } interaction coulomb f=-1.0 id=10299 { 222 223 224 } # a single water molecule translate x=-2.93313 y=-14.6657 z=2.93313 rotate deg=250 axis=[-0.684,-0.376,-0.542] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=225 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=226 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=227 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10300 { 225 227 226 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10301 { 225 227 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10302 { 227 226 } interaction coulomb f=-1.0 id=10303 { 225 226 227 } # a single water molecule translate x=-2.93313 y=-14.6657 z=8.7994 rotate deg=96 axis=[-0.107,-0.445,-0.756] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=228 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=229 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=230 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10304 { 228 230 229 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10305 { 228 230 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10306 { 230 229 } interaction coulomb f=-1.0 id=10307 { 228 229 230 } # a single water molecule translate x=-2.93313 y=-14.6657 z=14.6657 rotate deg=139 axis=[0.582,0.113,-0.412] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=231 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=232 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=233 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10308 { 231 233 232 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10309 { 231 233 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10310 { 233 232 } interaction coulomb f=-1.0 id=10311 { 231 232 233 } # a single water molecule translate x=-2.93313 y=-8.7994 z=-14.6657 rotate deg=148 axis=[0.828,-0.659,0.991] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=234 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=235 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=236 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10312 { 234 236 235 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10313 { 234 236 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10314 { 236 235 } interaction coulomb f=-1.0 id=10315 { 234 235 236 } # a single water molecule translate x=-2.93313 y=-8.7994 z=-8.7994 rotate deg=176 axis=[-0.21,0.658,-0.587] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=237 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=238 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=239 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10316 { 237 239 238 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10317 { 237 239 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10318 { 239 238 } interaction coulomb f=-1.0 id=10319 { 237 238 239 } # a single water molecule translate x=-2.93313 y=-8.7994 z=-2.93313 rotate deg=246 axis=[-0.301,-0.713,-0.372] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=240 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=241 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=242 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10320 { 240 242 241 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10321 { 240 242 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10322 { 242 241 } interaction coulomb f=-1.0 id=10323 { 240 241 242 } # a single water molecule translate x=-2.93313 y=-8.7994 z=2.93313 rotate deg=121 axis=[-0.255,0.181,0.401] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=243 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=244 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=245 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10324 { 243 245 244 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10325 { 243 245 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10326 { 245 244 } interaction coulomb f=-1.0 id=10327 { 243 244 245 } # a single water molecule translate x=-2.93313 y=-8.7994 z=8.7994 rotate deg=81 axis=[-0.904,-0.939,-0.811] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=246 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=247 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=248 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10328 { 246 248 247 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10329 { 246 248 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10330 { 248 247 } interaction coulomb f=-1.0 id=10331 { 246 247 248 } # a single water molecule translate x=-2.93313 y=-8.7994 z=14.6657 rotate deg=20 axis=[-0.667,-0.705,0.772] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=249 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=250 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=251 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10332 { 249 251 250 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10333 { 249 251 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10334 { 251 250 } interaction coulomb f=-1.0 id=10335 { 249 250 251 } # a single water molecule translate x=-2.93313 y=-2.93313 z=-14.6657 rotate deg=47 axis=[-0.15,-0.984,0.342] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=252 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=253 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=254 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10336 { 252 254 253 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10337 { 252 254 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10338 { 254 253 } interaction coulomb f=-1.0 id=10339 { 252 253 254 } # a single water molecule translate x=-2.93313 y=-2.93313 z=-8.7994 rotate deg=0 axis=[-0.224,0.578,-0.269] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=255 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=256 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=257 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10340 { 255 257 256 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10341 { 255 257 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10342 { 257 256 } interaction coulomb f=-1.0 id=10343 { 255 256 257 } # a single water molecule translate x=-2.93313 y=-2.93313 z=-2.93313 rotate deg=116 axis=[0.919,-0.63,0.916] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=258 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=259 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=260 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10344 { 258 260 259 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10345 { 258 260 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10346 { 260 259 } interaction coulomb f=-1.0 id=10347 { 258 259 260 } # a single water molecule translate x=-2.93313 y=-2.93313 z=2.93313 rotate deg=52 axis=[-0.972,-0.672,-0.85] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=261 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=262 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=263 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10348 { 261 263 262 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10349 { 261 263 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10350 { 263 262 } interaction coulomb f=-1.0 id=10351 { 261 262 263 } # a single water molecule translate x=-2.93313 y=-2.93313 z=8.7994 rotate deg=265 axis=[-0.385,-0.222,-0.299] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=264 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=265 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=266 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10352 { 264 266 265 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10353 { 264 266 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10354 { 266 265 } interaction coulomb f=-1.0 id=10355 { 264 265 266 } # a single water molecule translate x=-2.93313 y=-2.93313 z=14.6657 rotate deg=160 axis=[0.958,-0.898,0.287] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=267 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=268 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=269 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10356 { 267 269 268 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10357 { 267 269 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10358 { 269 268 } interaction coulomb f=-1.0 id=10359 { 267 268 269 } # a single water molecule translate x=-2.93313 y=2.93313 z=-14.6657 rotate deg=218 axis=[0.81,0.476,0.41] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=270 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=271 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=272 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10360 { 270 272 271 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10361 { 270 272 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10362 { 272 271 } interaction coulomb f=-1.0 id=10363 { 270 271 272 } # a single water molecule translate x=-2.93313 y=2.93313 z=-8.7994 rotate deg=89 axis=[0.419,0.181,-0.336] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=273 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=274 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=275 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10364 { 273 275 274 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10365 { 273 275 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10366 { 275 274 } interaction coulomb f=-1.0 id=10367 { 273 274 275 } # a single water molecule translate x=-2.93313 y=2.93313 z=-2.93313 rotate deg=12 axis=[-0.155,-0.994,0.996] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=276 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=277 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=278 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10368 { 276 278 277 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10369 { 276 278 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10370 { 278 277 } interaction coulomb f=-1.0 id=10371 { 276 277 278 } # a single water molecule translate x=-2.93313 y=2.93313 z=2.93313 rotate deg=179 axis=[0.231,-0.273,-0.776] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=279 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=280 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=281 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10372 { 279 281 280 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10373 { 279 281 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10374 { 281 280 } interaction coulomb f=-1.0 id=10375 { 279 280 281 } # a single water molecule translate x=-2.93313 y=2.93313 z=8.7994 rotate deg=330 axis=[-0.255,-0.86,0.858] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=282 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=283 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=284 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10376 { 282 284 283 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10377 { 282 284 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10378 { 284 283 } interaction coulomb f=-1.0 id=10379 { 282 283 284 } # a single water molecule translate x=-2.93313 y=2.93313 z=14.6657 rotate deg=179 axis=[-0.884,-0.993,-0.205] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=285 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=286 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=287 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10380 { 285 287 286 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10381 { 285 287 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10382 { 287 286 } interaction coulomb f=-1.0 id=10383 { 285 286 287 } # a single water molecule translate x=-2.93313 y=8.7994 z=-14.6657 rotate deg=221 axis=[-0.567,0.496,0.387] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=288 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=289 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=290 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10384 { 288 290 289 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10385 { 288 290 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10386 { 290 289 } interaction coulomb f=-1.0 id=10387 { 288 289 290 } # a single water molecule translate x=-2.93313 y=8.7994 z=-8.7994 rotate deg=121 axis=[0.246,-0.326,0.741] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=291 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=292 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=293 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10388 { 291 293 292 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10389 { 291 293 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10390 { 293 292 } interaction coulomb f=-1.0 id=10391 { 291 292 293 } # a single water molecule translate x=-2.93313 y=8.7994 z=-2.93313 rotate deg=184 axis=[0.798,-0.202,-0.506] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=294 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=295 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=296 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10392 { 294 296 295 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10393 { 294 296 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10394 { 296 295 } interaction coulomb f=-1.0 id=10395 { 294 295 296 } # a single water molecule translate x=-2.93313 y=8.7994 z=2.93313 rotate deg=344 axis=[0.979,0.158,0.132] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=297 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=298 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=299 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10396 { 297 299 298 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10397 { 297 299 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10398 { 299 298 } interaction coulomb f=-1.0 id=10399 { 297 298 299 } # a single water molecule translate x=-2.93313 y=8.7994 z=8.7994 rotate deg=168 axis=[-0.189,0.128,-0.908] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=300 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=301 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=302 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10400 { 300 302 301 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10401 { 300 302 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10402 { 302 301 } interaction coulomb f=-1.0 id=10403 { 300 301 302 } # a single water molecule translate x=-2.93313 y=8.7994 z=14.6657 rotate deg=78 axis=[0.502,0.964,0.192] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=303 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=304 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=305 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10404 { 303 305 304 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10405 { 303 305 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10406 { 305 304 } interaction coulomb f=-1.0 id=10407 { 303 304 305 } # a single water molecule translate x=-2.93313 y=14.6657 z=-14.6657 rotate deg=73 axis=[0.752,-0.303,-0.333] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=306 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=307 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=308 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10408 { 306 308 307 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10409 { 306 308 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10410 { 308 307 } interaction coulomb f=-1.0 id=10411 { 306 307 308 } # a single water molecule translate x=-2.93313 y=14.6657 z=-8.7994 rotate deg=253 axis=[-0.648,0.11,-0.754] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=309 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=310 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=311 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10412 { 309 311 310 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10413 { 309 311 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10414 { 311 310 } interaction coulomb f=-1.0 id=10415 { 309 310 311 } # a single water molecule translate x=-2.93313 y=14.6657 z=-2.93313 rotate deg=127 axis=[-0.746,0.632,-0.529] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=312 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=313 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=314 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10416 { 312 314 313 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10417 { 312 314 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10418 { 314 313 } interaction coulomb f=-1.0 id=10419 { 312 313 314 } # a single water molecule translate x=-2.93313 y=14.6657 z=2.93313 rotate deg=140 axis=[0.954,-0.788,-0.797] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=315 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=316 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=317 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10420 { 315 317 316 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10421 { 315 317 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10422 { 317 316 } interaction coulomb f=-1.0 id=10423 { 315 316 317 } # a single water molecule translate x=-2.93313 y=14.6657 z=8.7994 rotate deg=209 axis=[0.01,-0.303,-0.033] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=318 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=319 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=320 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10424 { 318 320 319 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10425 { 318 320 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10426 { 320 319 } interaction coulomb f=-1.0 id=10427 { 318 319 320 } # a single water molecule translate x=-2.93313 y=14.6657 z=14.6657 rotate deg=123 axis=[0.503,0.747,0.108] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=321 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=322 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=323 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10428 { 321 323 322 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10429 { 321 323 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10430 { 323 322 } interaction coulomb f=-1.0 id=10431 { 321 322 323 } # a single water molecule translate x=2.93313 y=-14.6657 z=-14.6657 rotate deg=126 axis=[-0.125,-0.152,-0.996] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=324 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=325 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=326 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10432 { 324 326 325 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10433 { 324 326 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10434 { 326 325 } interaction coulomb f=-1.0 id=10435 { 324 325 326 } # a single water molecule translate x=2.93313 y=-14.6657 z=-8.7994 rotate deg=295 axis=[-0.188,-0.157,-0.729] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=327 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=328 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=329 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10436 { 327 329 328 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10437 { 327 329 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10438 { 329 328 } interaction coulomb f=-1.0 id=10439 { 327 328 329 } # a single water molecule translate x=2.93313 y=-14.6657 z=-2.93313 rotate deg=76 axis=[0.54,-0.414,-0.921] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=330 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=331 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=332 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10440 { 330 332 331 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10441 { 330 332 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10442 { 332 331 } interaction coulomb f=-1.0 id=10443 { 330 331 332 } # a single water molecule translate x=2.93313 y=-14.6657 z=2.93313 rotate deg=180 axis=[0.696,0.972,0.973] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=333 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=334 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=335 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10444 { 333 335 334 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10445 { 333 335 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10446 { 335 334 } interaction coulomb f=-1.0 id=10447 { 333 334 335 } # a single water molecule translate x=2.93313 y=-14.6657 z=8.7994 rotate deg=50 axis=[0.252,-0.556,0.098] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=336 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=337 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=338 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10448 { 336 338 337 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10449 { 336 338 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10450 { 338 337 } interaction coulomb f=-1.0 id=10451 { 336 337 338 } # a single water molecule translate x=2.93313 y=-14.6657 z=14.6657 rotate deg=314 axis=[-0.697,0.301,-0.043] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=339 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=340 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=341 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10452 { 339 341 340 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10453 { 339 341 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10454 { 341 340 } interaction coulomb f=-1.0 id=10455 { 339 340 341 } # a single water molecule translate x=2.93313 y=-8.7994 z=-14.6657 rotate deg=359 axis=[0.998,0.572,0.597] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=342 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=343 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=344 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10456 { 342 344 343 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10457 { 342 344 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10458 { 344 343 } interaction coulomb f=-1.0 id=10459 { 342 343 344 } # a single water molecule translate x=2.93313 y=-8.7994 z=-8.7994 rotate deg=20 axis=[0.319,-0.647,0.462] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=345 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=346 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=347 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10460 { 345 347 346 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10461 { 345 347 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10462 { 347 346 } interaction coulomb f=-1.0 id=10463 { 345 346 347 } # a single water molecule translate x=2.93313 y=-8.7994 z=-2.93313 rotate deg=79 axis=[-0.151,0.465,0.866] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=348 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=349 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=350 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10464 { 348 350 349 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10465 { 348 350 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10466 { 350 349 } interaction coulomb f=-1.0 id=10467 { 348 349 350 } # a single water molecule translate x=2.93313 y=-8.7994 z=2.93313 rotate deg=259 axis=[-0.692,0.785,0.873] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=351 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=352 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=353 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10468 { 351 353 352 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10469 { 351 353 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10470 { 353 352 } interaction coulomb f=-1.0 id=10471 { 351 352 353 } # a single water molecule translate x=2.93313 y=-8.7994 z=8.7994 rotate deg=264 axis=[-0.629,0.951,0.036] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=354 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=355 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=356 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10472 { 354 356 355 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10473 { 354 356 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10474 { 356 355 } interaction coulomb f=-1.0 id=10475 { 354 355 356 } # a single water molecule translate x=2.93313 y=-8.7994 z=14.6657 rotate deg=245 axis=[0.571,-0.343,0.665] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=357 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=358 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=359 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10476 { 357 359 358 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10477 { 357 359 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10478 { 359 358 } interaction coulomb f=-1.0 id=10479 { 357 358 359 } # a single water molecule translate x=2.93313 y=-2.93313 z=-14.6657 rotate deg=177 axis=[0.1,-0.238,-0.971] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=360 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=361 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=362 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10480 { 360 362 361 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10481 { 360 362 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10482 { 362 361 } interaction coulomb f=-1.0 id=10483 { 360 361 362 } # a single water molecule translate x=2.93313 y=-2.93313 z=-8.7994 rotate deg=269 axis=[0.711,-0.367,-0.988] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=363 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=364 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=365 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10484 { 363 365 364 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10485 { 363 365 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10486 { 365 364 } interaction coulomb f=-1.0 id=10487 { 363 364 365 } # a single water molecule translate x=2.93313 y=-2.93313 z=-2.93313 rotate deg=12 axis=[-0.795,0.257,-0.144] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=366 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=367 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=368 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10488 { 366 368 367 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10489 { 366 368 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10490 { 368 367 } interaction coulomb f=-1.0 id=10491 { 366 367 368 } # a single water molecule translate x=2.93313 y=-2.93313 z=2.93313 rotate deg=69 axis=[0.61,-0.682,-0.34] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=369 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=370 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=371 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10492 { 369 371 370 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10493 { 369 371 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10494 { 371 370 } interaction coulomb f=-1.0 id=10495 { 369 370 371 } # a single water molecule translate x=2.93313 y=-2.93313 z=8.7994 rotate deg=141 axis=[0.431,-0.826,0.768] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=372 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=373 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=374 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10496 { 372 374 373 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10497 { 372 374 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10498 { 374 373 } interaction coulomb f=-1.0 id=10499 { 372 373 374 } # a single water molecule translate x=2.93313 y=-2.93313 z=14.6657 rotate deg=341 axis=[0.958,0.64,-0.117] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=375 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=376 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=377 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10500 { 375 377 376 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10501 { 375 377 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10502 { 377 376 } interaction coulomb f=-1.0 id=10503 { 375 376 377 } # a single water molecule translate x=2.93313 y=2.93313 z=-14.6657 rotate deg=63 axis=[0.239,0.919,0.691] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=378 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=379 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=380 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10504 { 378 380 379 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10505 { 378 380 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10506 { 380 379 } interaction coulomb f=-1.0 id=10507 { 378 379 380 } # a single water molecule translate x=2.93313 y=2.93313 z=-8.7994 rotate deg=150 axis=[-0.425,0.004,0.633] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=381 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=382 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=383 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10508 { 381 383 382 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10509 { 381 383 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10510 { 383 382 } interaction coulomb f=-1.0 id=10511 { 381 382 383 } # a single water molecule translate x=2.93313 y=2.93313 z=-2.93313 rotate deg=77 axis=[0.766,0.31,-0.626] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=384 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=385 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=386 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10512 { 384 386 385 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10513 { 384 386 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10514 { 386 385 } interaction coulomb f=-1.0 id=10515 { 384 385 386 } # a single water molecule translate x=2.93313 y=2.93313 z=2.93313 rotate deg=244 axis=[0.943,-0.614,-0.168] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=387 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=388 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=389 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10516 { 387 389 388 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10517 { 387 389 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10518 { 389 388 } interaction coulomb f=-1.0 id=10519 { 387 388 389 } # a single water molecule translate x=2.93313 y=2.93313 z=8.7994 rotate deg=45 axis=[0.642,0.688,-0.386] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=390 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=391 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=392 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10520 { 390 392 391 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10521 { 390 392 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10522 { 392 391 } interaction coulomb f=-1.0 id=10523 { 390 391 392 } # a single water molecule translate x=2.93313 y=2.93313 z=14.6657 rotate deg=220 axis=[0.654,0.274,0.006] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=393 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=394 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=395 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10524 { 393 395 394 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10525 { 393 395 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10526 { 395 394 } interaction coulomb f=-1.0 id=10527 { 393 394 395 } # a single water molecule translate x=2.93313 y=8.7994 z=-14.6657 rotate deg=76 axis=[0.448,-0.578,-0.529] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=396 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=397 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=398 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10528 { 396 398 397 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10529 { 396 398 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10530 { 398 397 } interaction coulomb f=-1.0 id=10531 { 396 397 398 } # a single water molecule translate x=2.93313 y=8.7994 z=-8.7994 rotate deg=306 axis=[0.71,0.353,0.03] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=399 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=400 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=401 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10532 { 399 401 400 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10533 { 399 401 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10534 { 401 400 } interaction coulomb f=-1.0 id=10535 { 399 400 401 } # a single water molecule translate x=2.93313 y=8.7994 z=-2.93313 rotate deg=51 axis=[-0.08,-0.631,0.407] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=402 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=403 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=404 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10536 { 402 404 403 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10537 { 402 404 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10538 { 404 403 } interaction coulomb f=-1.0 id=10539 { 402 403 404 } # a single water molecule translate x=2.93313 y=8.7994 z=2.93313 rotate deg=97 axis=[0.373,-0.312,-0.886] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=405 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=406 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=407 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10540 { 405 407 406 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10541 { 405 407 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10542 { 407 406 } interaction coulomb f=-1.0 id=10543 { 405 406 407 } # a single water molecule translate x=2.93313 y=8.7994 z=8.7994 rotate deg=294 axis=[0.645,-0.512,0.91] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=408 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=409 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=410 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10544 { 408 410 409 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10545 { 408 410 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10546 { 410 409 } interaction coulomb f=-1.0 id=10547 { 408 409 410 } # a single water molecule translate x=2.93313 y=8.7994 z=14.6657 rotate deg=252 axis=[-0.479,-0.61,0.031] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=411 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=412 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=413 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10548 { 411 413 412 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10549 { 411 413 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10550 { 413 412 } interaction coulomb f=-1.0 id=10551 { 411 412 413 } # a single water molecule translate x=2.93313 y=14.6657 z=-14.6657 rotate deg=189 axis=[0.726,0.645,-0.641] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=414 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=415 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=416 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10552 { 414 416 415 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10553 { 414 416 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10554 { 416 415 } interaction coulomb f=-1.0 id=10555 { 414 415 416 } # a single water molecule translate x=2.93313 y=14.6657 z=-8.7994 rotate deg=140 axis=[-0.433,0.013,-0.888] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=417 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=418 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=419 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10556 { 417 419 418 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10557 { 417 419 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10558 { 419 418 } interaction coulomb f=-1.0 id=10559 { 417 418 419 } # a single water molecule translate x=2.93313 y=14.6657 z=-2.93313 rotate deg=178 axis=[0.434,-0.77,-0.284] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=420 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=421 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=422 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10560 { 420 422 421 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10561 { 420 422 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10562 { 422 421 } interaction coulomb f=-1.0 id=10563 { 420 421 422 } # a single water molecule translate x=2.93313 y=14.6657 z=2.93313 rotate deg=56 axis=[0.583,0.394,0.74] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=423 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=424 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=425 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10564 { 423 425 424 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10565 { 423 425 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10566 { 425 424 } interaction coulomb f=-1.0 id=10567 { 423 424 425 } # a single water molecule translate x=2.93313 y=14.6657 z=8.7994 rotate deg=289 axis=[0.763,-0.205,-0.059] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=426 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=427 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=428 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10568 { 426 428 427 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10569 { 426 428 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10570 { 428 427 } interaction coulomb f=-1.0 id=10571 { 426 427 428 } # a single water molecule translate x=2.93313 y=14.6657 z=14.6657 rotate deg=17 axis=[0.482,0.055,0.217] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=429 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=430 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=431 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10572 { 429 431 430 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10573 { 429 431 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10574 { 431 430 } interaction coulomb f=-1.0 id=10575 { 429 430 431 } # a single water molecule translate x=8.7994 y=-14.6657 z=-14.6657 rotate deg=313 axis=[0.542,0.127,-0.637] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=432 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=433 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=434 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10576 { 432 434 433 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10577 { 432 434 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10578 { 434 433 } interaction coulomb f=-1.0 id=10579 { 432 433 434 } # a single water molecule translate x=8.7994 y=-14.6657 z=-8.7994 rotate deg=9 axis=[0.517,0.393,0.522] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=435 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=436 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=437 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10580 { 435 437 436 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10581 { 435 437 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10582 { 437 436 } interaction coulomb f=-1.0 id=10583 { 435 436 437 } # a single water molecule translate x=8.7994 y=-14.6657 z=-2.93313 rotate deg=237 axis=[-0.314,0.529,-0.729] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=438 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=439 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=440 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10584 { 438 440 439 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10585 { 438 440 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10586 { 440 439 } interaction coulomb f=-1.0 id=10587 { 438 439 440 } # a single water molecule translate x=8.7994 y=-14.6657 z=2.93313 rotate deg=180 axis=[-0.459,-0.618,-0.438] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=441 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=442 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=443 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10588 { 441 443 442 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10589 { 441 443 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10590 { 443 442 } interaction coulomb f=-1.0 id=10591 { 441 442 443 } # a single water molecule translate x=8.7994 y=-14.6657 z=8.7994 rotate deg=65 axis=[-0.388,-0.074,-0.233] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=444 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=445 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=446 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10592 { 444 446 445 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10593 { 444 446 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10594 { 446 445 } interaction coulomb f=-1.0 id=10595 { 444 445 446 } # a single water molecule translate x=8.7994 y=-14.6657 z=14.6657 rotate deg=37 axis=[-0.681,-0.493,0.642] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=447 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=448 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=449 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10596 { 447 449 448 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10597 { 447 449 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10598 { 449 448 } interaction coulomb f=-1.0 id=10599 { 447 448 449 } # a single water molecule translate x=8.7994 y=-8.7994 z=-14.6657 rotate deg=70 axis=[0.301,-0.417,-0.839] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=450 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=451 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=452 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10600 { 450 452 451 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10601 { 450 452 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10602 { 452 451 } interaction coulomb f=-1.0 id=10603 { 450 451 452 } # a single water molecule translate x=8.7994 y=-8.7994 z=-8.7994 rotate deg=329 axis=[0.637,0.378,0.206] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=453 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=454 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=455 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10604 { 453 455 454 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10605 { 453 455 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10606 { 455 454 } interaction coulomb f=-1.0 id=10607 { 453 454 455 } # a single water molecule translate x=8.7994 y=-8.7994 z=-2.93313 rotate deg=253 axis=[-0.847,0.569,-0.462] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=456 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=457 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=458 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10608 { 456 458 457 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10609 { 456 458 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10610 { 458 457 } interaction coulomb f=-1.0 id=10611 { 456 457 458 } # a single water molecule translate x=8.7994 y=-8.7994 z=2.93313 rotate deg=42 axis=[-0.39,0.708,-0.791] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=459 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=460 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=461 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10612 { 459 461 460 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10613 { 459 461 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10614 { 461 460 } interaction coulomb f=-1.0 id=10615 { 459 460 461 } # a single water molecule translate x=8.7994 y=-8.7994 z=8.7994 rotate deg=137 axis=[-0.115,-0.521,0.843] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=462 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=463 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=464 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10616 { 462 464 463 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10617 { 462 464 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10618 { 464 463 } interaction coulomb f=-1.0 id=10619 { 462 463 464 } # a single water molecule translate x=8.7994 y=-8.7994 z=14.6657 rotate deg=214 axis=[-0.491,-0.947,0.049] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=465 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=466 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=467 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10620 { 465 467 466 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10621 { 465 467 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10622 { 467 466 } interaction coulomb f=-1.0 id=10623 { 465 466 467 } # a single water molecule translate x=8.7994 y=-2.93313 z=-14.6657 rotate deg=351 axis=[-0.021,0.463,-0.74] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=468 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=469 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=470 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10624 { 468 470 469 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10625 { 468 470 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10626 { 470 469 } interaction coulomb f=-1.0 id=10627 { 468 469 470 } # a single water molecule translate x=8.7994 y=-2.93313 z=-8.7994 rotate deg=54 axis=[0.97,0.902,-0.325] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=471 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=472 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=473 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10628 { 471 473 472 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10629 { 471 473 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10630 { 473 472 } interaction coulomb f=-1.0 id=10631 { 471 472 473 } # a single water molecule translate x=8.7994 y=-2.93313 z=-2.93313 rotate deg=121 axis=[-0.516,-0.516,-0.002] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=474 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=475 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=476 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10632 { 474 476 475 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10633 { 474 476 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10634 { 476 475 } interaction coulomb f=-1.0 id=10635 { 474 475 476 } # a single water molecule translate x=8.7994 y=-2.93313 z=2.93313 rotate deg=111 axis=[0.861,-0.796,-0.404] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=477 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=478 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=479 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10636 { 477 479 478 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10637 { 477 479 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10638 { 479 478 } interaction coulomb f=-1.0 id=10639 { 477 478 479 } # a single water molecule translate x=8.7994 y=-2.93313 z=8.7994 rotate deg=218 axis=[0.42,-0.218,-0.021] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=480 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=481 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=482 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10640 { 480 482 481 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10641 { 480 482 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10642 { 482 481 } interaction coulomb f=-1.0 id=10643 { 480 481 482 } # a single water molecule translate x=8.7994 y=-2.93313 z=14.6657 rotate deg=210 axis=[-0.862,0.188,-0.379] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=483 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=484 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=485 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10644 { 483 485 484 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10645 { 483 485 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10646 { 485 484 } interaction coulomb f=-1.0 id=10647 { 483 484 485 } # a single water molecule translate x=8.7994 y=2.93313 z=-14.6657 rotate deg=177 axis=[0.315,-0.536,-0.904] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=486 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=487 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=488 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10648 { 486 488 487 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10649 { 486 488 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10650 { 488 487 } interaction coulomb f=-1.0 id=10651 { 486 487 488 } # a single water molecule translate x=8.7994 y=2.93313 z=-8.7994 rotate deg=216 axis=[-0.483,-0.207,-0.759] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=489 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=490 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=491 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10652 { 489 491 490 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10653 { 489 491 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10654 { 491 490 } interaction coulomb f=-1.0 id=10655 { 489 490 491 } # a single water molecule translate x=8.7994 y=2.93313 z=-2.93313 rotate deg=57 axis=[-0.744,-0.499,-0.911] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=492 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=493 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=494 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10656 { 492 494 493 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10657 { 492 494 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10658 { 494 493 } interaction coulomb f=-1.0 id=10659 { 492 493 494 } # a single water molecule translate x=8.7994 y=2.93313 z=2.93313 rotate deg=167 axis=[-0.95,-0.236,-0.56] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=495 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=496 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=497 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10660 { 495 497 496 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10661 { 495 497 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10662 { 497 496 } interaction coulomb f=-1.0 id=10663 { 495 496 497 } # a single water molecule translate x=8.7994 y=2.93313 z=8.7994 rotate deg=18 axis=[-0.105,0.437,0.951] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=498 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=499 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=500 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10664 { 498 500 499 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10665 { 498 500 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10666 { 500 499 } interaction coulomb f=-1.0 id=10667 { 498 499 500 } # a single water molecule translate x=8.7994 y=2.93313 z=14.6657 rotate deg=164 axis=[0.289,-0.805,-0.934] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=501 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=502 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=503 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10668 { 501 503 502 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10669 { 501 503 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10670 { 503 502 } interaction coulomb f=-1.0 id=10671 { 501 502 503 } # a single water molecule translate x=8.7994 y=8.7994 z=-14.6657 rotate deg=331 axis=[-0.375,0.045,-0.614] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=504 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=505 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=506 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10672 { 504 506 505 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10673 { 504 506 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10674 { 506 505 } interaction coulomb f=-1.0 id=10675 { 504 505 506 } # a single water molecule translate x=8.7994 y=8.7994 z=-8.7994 rotate deg=229 axis=[-0.768,0.007,0.082] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=507 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=508 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=509 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10676 { 507 509 508 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10677 { 507 509 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10678 { 509 508 } interaction coulomb f=-1.0 id=10679 { 507 508 509 } # a single water molecule translate x=8.7994 y=8.7994 z=-2.93313 rotate deg=45 axis=[0.118,0.178,0.018] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=510 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=511 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=512 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10680 { 510 512 511 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10681 { 510 512 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10682 { 512 511 } interaction coulomb f=-1.0 id=10683 { 510 511 512 } # a single water molecule translate x=8.7994 y=8.7994 z=2.93313 rotate deg=197 axis=[0.97,-0.093,-0.574] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=513 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=514 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=515 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10684 { 513 515 514 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10685 { 513 515 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10686 { 515 514 } interaction coulomb f=-1.0 id=10687 { 513 514 515 } # a single water molecule translate x=8.7994 y=8.7994 z=8.7994 rotate deg=286 axis=[0.407,-0.486,0.747] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=516 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=517 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=518 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10688 { 516 518 517 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10689 { 516 518 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10690 { 518 517 } interaction coulomb f=-1.0 id=10691 { 516 517 518 } # a single water molecule translate x=8.7994 y=8.7994 z=14.6657 rotate deg=143 axis=[-0.074,-0.814,0.287] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=519 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=520 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=521 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10692 { 519 521 520 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10693 { 519 521 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10694 { 521 520 } interaction coulomb f=-1.0 id=10695 { 519 520 521 } # a single water molecule translate x=8.7994 y=14.6657 z=-14.6657 rotate deg=179 axis=[0.623,0.238,-0.775] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=522 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=523 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=524 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10696 { 522 524 523 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10697 { 522 524 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10698 { 524 523 } interaction coulomb f=-1.0 id=10699 { 522 523 524 } # a single water molecule translate x=8.7994 y=14.6657 z=-8.7994 rotate deg=128 axis=[0.081,-0.71,0.268] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=525 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=526 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=527 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10700 { 525 527 526 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10701 { 525 527 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10702 { 527 526 } interaction coulomb f=-1.0 id=10703 { 525 526 527 } # a single water molecule translate x=8.7994 y=14.6657 z=-2.93313 rotate deg=54 axis=[-0.017,0.654,0.765] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=528 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=529 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=530 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10704 { 528 530 529 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10705 { 528 530 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10706 { 530 529 } interaction coulomb f=-1.0 id=10707 { 528 529 530 } # a single water molecule translate x=8.7994 y=14.6657 z=2.93313 rotate deg=217 axis=[-0.691,-0.153,-0.943] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=531 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=532 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=533 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10708 { 531 533 532 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10709 { 531 533 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10710 { 533 532 } interaction coulomb f=-1.0 id=10711 { 531 532 533 } # a single water molecule translate x=8.7994 y=14.6657 z=8.7994 rotate deg=133 axis=[0.672,0.075,-0.291] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=534 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=535 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=536 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10712 { 534 536 535 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10713 { 534 536 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10714 { 536 535 } interaction coulomb f=-1.0 id=10715 { 534 535 536 } # a single water molecule translate x=8.7994 y=14.6657 z=14.6657 rotate deg=110 axis=[0.982,-0.217,0.164] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=537 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=538 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=539 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10716 { 537 539 538 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10717 { 537 539 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10718 { 539 538 } interaction coulomb f=-1.0 id=10719 { 537 538 539 } # a single water molecule translate x=14.6657 y=-14.6657 z=-14.6657 rotate deg=83 axis=[-0.055,-0.09,-0.858] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=540 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=541 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=542 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10720 { 540 542 541 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10721 { 540 542 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10722 { 542 541 } interaction coulomb f=-1.0 id=10723 { 540 541 542 } # a single water molecule translate x=14.6657 y=-14.6657 z=-8.7994 rotate deg=90 axis=[0.096,0.429,0.339] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=543 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=544 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=545 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10724 { 543 545 544 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10725 { 543 545 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10726 { 545 544 } interaction coulomb f=-1.0 id=10727 { 543 544 545 } # a single water molecule translate x=14.6657 y=-14.6657 z=-2.93313 rotate deg=273 axis=[-0.685,0.211,-0.073] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=546 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=547 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=548 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10728 { 546 548 547 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10729 { 546 548 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10730 { 548 547 } interaction coulomb f=-1.0 id=10731 { 546 547 548 } # a single water molecule translate x=14.6657 y=-14.6657 z=2.93313 rotate deg=204 axis=[0.149,-0.805,-0.25] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=549 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=550 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=551 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10732 { 549 551 550 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10733 { 549 551 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10734 { 551 550 } interaction coulomb f=-1.0 id=10735 { 549 550 551 } # a single water molecule translate x=14.6657 y=-14.6657 z=8.7994 rotate deg=348 axis=[0.497,-0.485,-0.006] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=552 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=553 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=554 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10736 { 552 554 553 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10737 { 552 554 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10738 { 554 553 } interaction coulomb f=-1.0 id=10739 { 552 553 554 } # a single water molecule translate x=14.6657 y=-14.6657 z=14.6657 rotate deg=315 axis=[0.361,0.051,-0.12] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=555 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=556 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=557 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10740 { 555 557 556 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10741 { 555 557 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10742 { 557 556 } interaction coulomb f=-1.0 id=10743 { 555 556 557 } # a single water molecule translate x=14.6657 y=-8.7994 z=-14.6657 rotate deg=127 axis=[0.774,0.237,-0.677] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=558 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=559 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=560 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10744 { 558 560 559 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10745 { 558 560 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10746 { 560 559 } interaction coulomb f=-1.0 id=10747 { 558 559 560 } # a single water molecule translate x=14.6657 y=-8.7994 z=-8.7994 rotate deg=36 axis=[-0.981,0.135,-0.56] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=561 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=562 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=563 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10748 { 561 563 562 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10749 { 561 563 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10750 { 563 562 } interaction coulomb f=-1.0 id=10751 { 561 562 563 } # a single water molecule translate x=14.6657 y=-8.7994 z=-2.93313 rotate deg=236 axis=[-0.955,-0.77,-0.518] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=564 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=565 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=566 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10752 { 564 566 565 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10753 { 564 566 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10754 { 566 565 } interaction coulomb f=-1.0 id=10755 { 564 565 566 } # a single water molecule translate x=14.6657 y=-8.7994 z=2.93313 rotate deg=171 axis=[0.658,0.468,-0.196] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=567 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=568 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=569 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10756 { 567 569 568 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10757 { 567 569 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10758 { 569 568 } interaction coulomb f=-1.0 id=10759 { 567 568 569 } # a single water molecule translate x=14.6657 y=-8.7994 z=8.7994 rotate deg=259 axis=[-0.321,0.73,0.016] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=570 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=571 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=572 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10760 { 570 572 571 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10761 { 570 572 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10762 { 572 571 } interaction coulomb f=-1.0 id=10763 { 570 571 572 } # a single water molecule translate x=14.6657 y=-8.7994 z=14.6657 rotate deg=292 axis=[0.573,0.766,0.96] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=573 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=574 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=575 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10764 { 573 575 574 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10765 { 573 575 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10766 { 575 574 } interaction coulomb f=-1.0 id=10767 { 573 574 575 } # a single water molecule translate x=14.6657 y=-2.93313 z=-14.6657 rotate deg=3 axis=[0.928,-0.398,-0.83] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=576 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=577 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=578 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10768 { 576 578 577 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10769 { 576 578 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10770 { 578 577 } interaction coulomb f=-1.0 id=10771 { 576 577 578 } # a single water molecule translate x=14.6657 y=-2.93313 z=-8.7994 rotate deg=263 axis=[0.653,0.05,0.97] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=579 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=580 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=581 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10772 { 579 581 580 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10773 { 579 581 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10774 { 581 580 } interaction coulomb f=-1.0 id=10775 { 579 580 581 } # a single water molecule translate x=14.6657 y=-2.93313 z=-2.93313 rotate deg=253 axis=[-0.714,0.941,-0.522] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=582 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=583 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=584 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10776 { 582 584 583 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10777 { 582 584 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10778 { 584 583 } interaction coulomb f=-1.0 id=10779 { 582 583 584 } # a single water molecule translate x=14.6657 y=-2.93313 z=2.93313 rotate deg=87 axis=[0.076,-0.082,-0.435] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=585 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=586 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=587 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10780 { 585 587 586 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10781 { 585 587 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10782 { 587 586 } interaction coulomb f=-1.0 id=10783 { 585 586 587 } # a single water molecule translate x=14.6657 y=-2.93313 z=8.7994 rotate deg=72 axis=[-0.204,0.046,0.557] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=588 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=589 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=590 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10784 { 588 590 589 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10785 { 588 590 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10786 { 590 589 } interaction coulomb f=-1.0 id=10787 { 588 589 590 } # a single water molecule translate x=14.6657 y=-2.93313 z=14.6657 rotate deg=338 axis=[-0.486,-0.64,0.722] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=591 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=592 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=593 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10788 { 591 593 592 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10789 { 591 593 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10790 { 593 592 } interaction coulomb f=-1.0 id=10791 { 591 592 593 } # a single water molecule translate x=14.6657 y=2.93313 z=-14.6657 rotate deg=199 axis=[0.738,-0.262,-0.683] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=594 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=595 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=596 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10792 { 594 596 595 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10793 { 594 596 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10794 { 596 595 } interaction coulomb f=-1.0 id=10795 { 594 595 596 } # a single water molecule translate x=14.6657 y=2.93313 z=-8.7994 rotate deg=161 axis=[-0.848,-0.723,0.676] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=597 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=598 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=599 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10796 { 597 599 598 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10797 { 597 599 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10798 { 599 598 } interaction coulomb f=-1.0 id=10799 { 597 598 599 } # a single water molecule translate x=14.6657 y=2.93313 z=-2.93313 rotate deg=352 axis=[-0.122,0.846,-0.335] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=600 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=601 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=602 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10800 { 600 602 601 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10801 { 600 602 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10802 { 602 601 } interaction coulomb f=-1.0 id=10803 { 600 601 602 } # a single water molecule translate x=14.6657 y=2.93313 z=2.93313 rotate deg=261 axis=[-0.457,-0.365,0.253] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=603 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=604 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=605 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10804 { 603 605 604 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10805 { 603 605 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10806 { 605 604 } interaction coulomb f=-1.0 id=10807 { 603 604 605 } # a single water molecule translate x=14.6657 y=2.93313 z=8.7994 rotate deg=331 axis=[-0.776,0.731,-0.218] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=606 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=607 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=608 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10808 { 606 608 607 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10809 { 606 608 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10810 { 608 607 } interaction coulomb f=-1.0 id=10811 { 606 607 608 } # a single water molecule translate x=14.6657 y=2.93313 z=14.6657 rotate deg=221 axis=[-0.703,0.347,-0.933] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=609 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=610 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=611 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10812 { 609 611 610 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10813 { 609 611 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10814 { 611 610 } interaction coulomb f=-1.0 id=10815 { 609 610 611 } # a single water molecule translate x=14.6657 y=8.7994 z=-14.6657 rotate deg=227 axis=[-0.959,0.272,0.194] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=612 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=613 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=614 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10816 { 612 614 613 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10817 { 612 614 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10818 { 614 613 } interaction coulomb f=-1.0 id=10819 { 612 613 614 } # a single water molecule translate x=14.6657 y=8.7994 z=-8.7994 rotate deg=277 axis=[0.28,-0.084,-0.308] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=615 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=616 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=617 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10820 { 615 617 616 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10821 { 615 617 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10822 { 617 616 } interaction coulomb f=-1.0 id=10823 { 615 616 617 } # a single water molecule translate x=14.6657 y=8.7994 z=-2.93313 rotate deg=294 axis=[0.302,0.009,0.624] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=618 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=619 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=620 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10824 { 618 620 619 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10825 { 618 620 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10826 { 620 619 } interaction coulomb f=-1.0 id=10827 { 618 619 620 } # a single water molecule translate x=14.6657 y=8.7994 z=2.93313 rotate deg=258 axis=[0.285,-0.052,-0.171] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=621 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=622 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=623 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10828 { 621 623 622 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10829 { 621 623 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10830 { 623 622 } interaction coulomb f=-1.0 id=10831 { 621 622 623 } # a single water molecule translate x=14.6657 y=8.7994 z=8.7994 rotate deg=69 axis=[-0.559,0.494,0.99] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=624 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=625 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=626 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10832 { 624 626 625 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10833 { 624 626 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10834 { 626 625 } interaction coulomb f=-1.0 id=10835 { 624 625 626 } # a single water molecule translate x=14.6657 y=8.7994 z=14.6657 rotate deg=16 axis=[0.776,-0.109,0.461] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=627 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=628 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=629 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10836 { 627 629 628 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10837 { 627 629 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10838 { 629 628 } interaction coulomb f=-1.0 id=10839 { 627 628 629 } # a single water molecule translate x=14.6657 y=14.6657 z=-14.6657 rotate deg=240 axis=[-0.378,0.891,-0.053] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=630 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=631 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=632 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10840 { 630 632 631 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10841 { 630 632 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10842 { 632 631 } interaction coulomb f=-1.0 id=10843 { 630 631 632 } # a single water molecule translate x=14.6657 y=14.6657 z=-8.7994 rotate deg=41 axis=[-0.114,-0.338,-0.989] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=633 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=634 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=635 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10844 { 633 635 634 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10845 { 633 635 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10846 { 635 634 } interaction coulomb f=-1.0 id=10847 { 633 634 635 } # a single water molecule translate x=14.6657 y=14.6657 z=-2.93313 rotate deg=306 axis=[0.933,-0.147,-0.223] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=636 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=637 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=638 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10848 { 636 638 637 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10849 { 636 638 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10850 { 638 637 } interaction coulomb f=-1.0 id=10851 { 636 637 638 } # a single water molecule translate x=14.6657 y=14.6657 z=2.93313 rotate deg=307 axis=[0.769,0.468,0.878] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=639 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=640 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=641 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10852 { 639 641 640 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10853 { 639 641 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10854 { 641 640 } interaction coulomb f=-1.0 id=10855 { 639 640 641 } # a single water molecule translate x=14.6657 y=14.6657 z=8.7994 rotate deg=241 axis=[-0.875,0.15,0.821] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=642 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=643 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=644 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10856 { 642 644 643 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10857 { 642 644 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10858 { 644 643 } interaction coulomb f=-1.0 id=10859 { 642 643 644 } # a single water molecule translate x=14.6657 y=14.6657 z=14.6657 rotate deg=350 axis=[0.746,-0.35,-0.131] particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.00000000000000000000e+00,1.43786657775946746796e+00,7.36534857872857551264e-01] c=0 id=645 particle x=[0.00000000000000000000e+00,4.56202208755942884011e+00,7.36459746870714471179e-01] c=0 id=646 particle m=29165.1 q=-0.8476 r=1.38 x=[0.00000000000000000000e+00,2.99996762073547751370e+00,1.70513796714505638796e+00] c=1 id=647 # now the interactions for a water molecule interaction bending f=1.59147835842E-01 deg=109.47 id=10860 { 645 647 646 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10861 { 645 647 } interaction harmonic f=1.74616112472 r0=1.88972598858 id=10862 { 647 646 } interaction coulomb f=-1.0 id=10863 { 645 646 647 } # total O's interaction interaction lennardjones f=2.47571892849E-04 r0=6.7155472985 id=100000 { 2 5 8 11 14 17 20 23 26 29 32 35 38 41 44 47 50 53 56 59 62 65 68 71 74 77 80 83 86 89 92 95 98 101 104 107 110 113 116 119 122 125 128 131 134 137 140 143 146 149 152 155 158 161 164 167 170 173 176 179 182 185 188 191 194 197 200 203 206 209 212 215 218 221 224 227 230 233 236 239 242 245 248 251 254 257 260 263 266 269 272 275 278 281 284 287 290 293 296 299 302 305 308 311 314 317 320 323 326 329 332 335 338 341 344 347 350 353 356 359 362 365 368 371 374 377 380 383 386 389 392 395 398 401 404 407 410 413 416 419 422 425 428 431 434 437 440 443 446 449 452 455 458 461 464 467 470 473 476 479 482 485 488 491 494 497 500 503 506 509 512 515 518 521 524 527 530 533 536 539 542 545 548 551 554 557 560 563 566 569 572 575 578 581 584 587 590 593 596 599 602 605 608 611 614 617 620 623 626 629 632 635 638 641 644 647 } # total coulomb potential interaction coulomb f=1.0 id=100001 { all } # find stable situation first conformation n=10000 error=1.0E-8 maxstep=1.0 # setup the initial temperature temperature k=3.166829379841521e-06 constant=298 tau=4134.1105461 # and finaly the dynamics statement, run for 10 ns with steps of 0.5 fs dynamics dt=20.67055 tend=413411054.61 t=0.0 error=3.67493E-3 snapshots=1000 # done ...