# THE WATER MODEL: # ---------------- # # 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. # # # THE HCl: # -------- # # To get a desent water field for the HCl to be placed in, we took the above water # model, which we ran at 2930 K for a while and cooled down graduately to 393 K and # then even more graduatly to 293 K. After that the HCl is placed at a spot not too # close to any H2O. During the heating and cooling of the water itself, the box was # kept at a constant size of 18x18x18 (bohr). After the HCl was put into the box, # the box was extended to 18.2x18.2x18.2 (bohr). # # The HCl bond is described through a morse potential obtained from Physical # Chemistry 3rd edition by J. Noggle p. 768. Moreover a chare of +1 e was put on # the H and a charge of -1 e on the Cl, but the coulombic interaction between the # H and the Cl was NOT included for the HCl. # # # THE HCl in WATER: # ----------------- # # The interactions of HCl has been setup as follows: # # the HCl - HOH interaction was taken equal to the H-Cl morse potential. # the HCl - OH2 interaction was takenm to be the coulombic repulsion interaction # because of the charges on the particles. # the ClH - HOH interaction was taken to be also the coulombic repulsion interaction # because of the charges of the particles. # the ClH - OH2 interaction was taken to be the coulombic attraction interaction # because of the charges on the particles, but added to it a morse # potential for H-OH2 taken from: # # L. Ojamae, I. Shavitt and S.J. Singer, J. Chem. Phys., vol 109 # no 13, (1998) 5547. # # This morse is part of a (H2O)n cluster potential and does not # account for charge interactions. We included the ourselves as stated # above. # # 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=[18.2,18.2,18.2] # the water particles particle r=7.010000e-01 m=1.827800e+03 q=4.238000e-01 x=[1.821085e+01,-1.651227e+01,-2.774589e+00] p=[-7.046618e-01,-3.789615e-02,1.012025e-01] c=0 id=1 particle r=7.010000e-01 m=1.827800e+03 q=4.238000e-01 x=[1.814837e+01,-1.946980e+01,-3.096520e+00] p=[1.944134e+00,1.789308e+00,-9.448458e-01] c=0 id=2 particle r=1.380000e+00 m=2.916510e+04 q=-8.476000e-01 x=[1.727299e+01,-1.803104e+01,-2.405660e+00] p=[3.469659e+00,7.550621e-01,5.703890e+00] c=1 id=3 particle r=7.010000e-01 m=1.827800e+03 q=4.238000e-01 x=[2.722064e-01,8.072370e+00,-4.397998e+00] p=[6.336690e-01,1.465635e-01,-2.317867e+00] c=0 id=4 particle r=7.010000e-01 m=1.827800e+03 q=4.238000e-01 x=[2.299982e-01,1.005524e+01,-6.973922e+00] p=[-1.215012e+00,-2.266202e-01,-7.993497e-01] c=0 id=5 particle r=1.380000e+00 m=2.916510e+04 q=-8.476000e-01 x=[-6.527704e-01,8.941239e+00,-5.761458e+00] p=[9.065691e-01,-7.746081e+00,-7.706688e+00] c=1 id=6 particle r=7.010000e-01 m=1.827800e+03 q=4.238000e-01 x=[2.292821e+01,7.773807e-01,1.983870e+01] p=[2.929543e+00,4.537681e-02,1.384595e-01] c=0 id=7 particle r=7.010000e-01 m=1.827800e+03 q=4.238000e-01 x=[2.266771e+01,8.795831e-01,2.274235e+01] p=[2.447004e+00,6.945422e-01,-1.376929e+00] c=0 id=8 particle r=1.380000e+00 m=2.916510e+04 q=-8.476000e-01 x=[2.204552e+01,2.713979e-02,2.124046e+01] p=[-1.289942e+00,4.258342e+00,-5.874579e+00] c=1 id=9 particle r=7.010000e-01 m=1.827800e+03 q=4.238000e-01 x=[-1.336522e+01,1.638334e+01,-2.275032e+01] p=[-1.001699e+00,-1.387866e+00,2.717553e-01] c=0 id=10 particle r=7.010000e-01 m=1.827800e+03 q=4.238000e-01 x=[-1.313248e+01,1.938040e+01,-2.269389e+01] p=[1.447720e+00,2.311774e+00,7.637616e-02] c=0 id=11 particle r=1.380000e+00 m=2.916510e+04 q=-8.476000e-01 x=[-1.402555e+01,1.795481e+01,-2.344066e+01] p=[-2.528093e+00,-2.960248e+00,6.230644e+00] c=1 id=12 particle r=7.010000e-01 m=1.827800e+03 q=4.238000e-01 x=[1.390445e+01,-1.511760e+01,6.122141e+00] p=[5.695985e-01,1.368010e-01,2.840351e+00] c=0 id=13 particle r=7.010000e-01 m=1.827800e+03 q=4.238000e-01 x=[1.367177e+01,-1.215214e+01,6.059137e+00] p=[-8.436630e-01,-3.256972e+00,-1.527639e+00] c=0 id=14 particle r=1.380000e+00 m=2.916510e+04 q=-8.476000e-01 x=[1.309506e+01,-1.369373e+01,6.924159e+00] p=[-2.344093e+00,8.403113e+00,8.539215e+00] c=1 id=15 particle r=7.010000e-01 m=1.827800e+03 q=4.238000e-01 x=[-4.060226e+01,2.410025e+01,-2.837022e+00] p=[1.443704e+00,9.947117e-04,-1.090334e+00] c=0 id=16 particle r=7.010000e-01 m=1.827800e+03 q=4.238000e-01 x=[-4.025528e+01,2.103164e+01,-2.935502e+00] p=[7.058542e-02,1.716838e+00,1.368237e+00] c=0 id=17 particle r=1.380000e+00 m=2.916510e+04 q=-8.476000e-01 x=[-4.107231e+01,2.245283e+01,-2.076213e+00] p=[-5.991828e+00,1.326074e+00,8.691396e-01] c=1 id=18 particle r=7.010000e-01 m=1.827800e+03 q=4.238000e-01 x=[1.388150e+01,1.204555e+01,1.495627e+01] p=[1.206184e+00,2.911592e+00,5.176196e-01] c=0 id=19 particle r=7.010000e-01 m=1.827800e+03 q=4.238000e-01 x=[1.365566e+01,1.506123e+01,1.503765e+01] p=[9.649597e-01,2.144427e+00,-9.343752e-01] c=0 id=20 particle r=1.380000e+00 m=2.916510e+04 q=-8.476000e-01 x=[1.300085e+01,1.347347e+01,1.573777e+01] p=[-1.064133e+00,-2.860403e+00,9.745238e+00] c=1 id=21 particle r=7.010000e-01 m=1.827800e+03 q=4.238000e-01 x=[-8.834653e+00,-1.647493e+01,5.972267e+00] p=[8.205645e-01,-8.098622e-01,-3.667004e+00] c=0 id=22 particle r=7.010000e-01 m=1.827800e+03 q=4.238000e-01 x=[-8.840754e+00,-1.949747e+01,6.072393e+00] p=[1.119943e+00,8.112093e-02,-2.427992e-01] c=0 id=23 particle r=1.380000e+00 m=2.916510e+04 q=-8.476000e-01 x=[-9.572548e+00,-1.797125e+01,6.807872e+00] p=[-1.254456e+01,-5.172549e+00,-4.699551e+00] c=1 id=24 particle r=7.010000e-01 m=1.827800e+03 q=4.238000e-01 x=[-1.773942e+01,7.513761e+00,1.922076e+01] p=[9.416031e-01,-2.090793e+00,-1.167118e+00] c=0 id=25 particle r=7.010000e-01 m=1.827800e+03 q=4.238000e-01 x=[-1.761641e+01,1.031874e+01,1.805583e+01] p=[1.406925e+00,2.280322e-01,-5.931648e-01] c=0 id=26 particle r=1.380000e+00 m=2.916510e+04 q=-8.476000e-01 x=[-1.869624e+01,8.957164e+00,1.868036e+01] p=[5.226708e+00,1.992496e+00,1.364830e+00] c=1 id=27 particle r=7.010000e-01 m=1.827800e+03 q=4.238000e-01 x=[-1.058271e+01,1.035161e+01,2.403376e+01] p=[1.989565e-01,-1.005661e+00,2.240097e+00] c=0 id=28 particle r=7.010000e-01 m=1.827800e+03 q=4.238000e-01 x=[-8.367129e+00,8.229606e+00,2.383891e+01] p=[-8.099381e-01,-3.971057e-01,-9.469801e-01] c=0 id=29 particle r=1.380000e+00 m=2.916510e+04 q=-8.476000e-01 x=[-9.671363e+00,9.027180e+00,2.488641e+01] p=[-6.039037e-02,-1.840842e+00,-1.453429e+00] c=1 id=30 particle r=7.010000e-01 m=1.827800e+03 q=4.238000e-01 x=[-8.716652e+00,-3.087644e+00,-6.306509e+00] p=[-1.951652e+00,1.423859e-01,4.491355e-01] c=0 id=31 particle r=7.010000e-01 m=1.827800e+03 q=4.238000e-01 x=[-8.830914e+00,-6.004779e+00,-6.913031e+00] p=[2.614520e+00,-3.736414e-01,2.746955e+00] c=0 id=32 particle r=1.380000e+00 m=2.916510e+04 q=-8.476000e-01 x=[-9.632434e+00,-4.677502e+00,-5.853978e+00] p=[6.774933e+00,-3.593129e+00,-1.291199e-01] c=1 id=33 particle r=7.010000e-01 m=1.827800e+03 q=4.238000e-01 x=[-1.936167e+00,5.386334e+00,-1.379555e+01] p=[1.015294e-01,4.993553e-02,1.218005e+00] c=0 id=34 particle r=7.010000e-01 m=1.827800e+03 q=4.238000e-01 x=[4.188094e-01,3.393486e+00,-1.322579e+01] p=[1.460681e+00,-1.862907e+00,-1.016568e+00] c=0 id=35 particle r=1.380000e+00 m=2.916510e+04 q=-8.476000e-01 x=[-6.538758e-01,4.287881e+00,-1.449991e+01] p=[7.885541e-01,7.612169e+00,4.010864e+00] c=1 id=36 particle r=7.010000e-01 m=1.827800e+03 q=4.238000e-01 x=[-2.414169e+01,1.034158e+01,2.313486e+00] p=[-2.993708e-01,1.528726e+00,-3.789831e+00] c=0 id=37 particle r=7.010000e-01 m=1.827800e+03 q=4.238000e-01 x=[-2.255258e+01,7.728495e+00,1.980556e+00] p=[1.254393e+00,4.467623e-01,-1.466723e+00] c=0 id=38 particle r=1.380000e+00 m=2.916510e+04 q=-8.476000e-01 x=[-2.348140e+01,8.854521e+00,3.164679e+00] p=[1.057949e+00,6.322324e+00,5.911937e+00] c=1 id=39 particle r=7.010000e-01 m=1.827800e+03 q=4.238000e-01 x=[-1.341106e+01,1.028132e+01,-3.222521e+00] p=[3.464449e-02,-7.691089e-01,-6.354368e-02] c=0 id=40 particle r=7.010000e-01 m=1.827800e+03 q=4.238000e-01 x=[-1.349243e+01,7.341865e+00,-2.892984e+00] p=[-2.407529e+00,1.268078e+00,3.954846e-01] c=0 id=41 particle r=1.380000e+00 m=2.916510e+04 q=-8.476000e-01 x=[-1.402200e+01,8.938559e+00,-2.129868e+00] p=[6.294195e+00,-7.046486e+00,-3.540436e+00] c=1 id=42 particle r=7.010000e-01 m=1.827800e+03 q=4.238000e-01 x=[9.175898e+00,2.088862e+01,1.144281e+01] p=[2.647364e-01,-9.271273e-01,1.877152e-01] c=0 id=43 particle r=7.010000e-01 m=1.827800e+03 q=4.238000e-01 x=[9.265844e+00,2.378338e+01,1.140951e+01] p=[-2.646497e-01,2.073016e+00,-1.922923e+00] c=0 id=44 particle r=1.380000e+00 m=2.916510e+04 q=-8.476000e-01 x=[8.264583e+00,2.235110e+01,1.201432e+01] p=[-5.915456e+00,2.483088e+00,2.359906e+00] c=1 id=45 particle r=7.010000e-01 m=1.827800e+03 q=4.238000e-01 x=[1.826966e+01,-3.488780e+00,5.974069e+00] p=[5.472082e-01,-2.206874e+00,-1.006116e+00] c=0 id=46 particle r=7.010000e-01 m=1.827800e+03 q=4.238000e-01 x=[1.629601e+01,-5.858025e+00,5.874438e+00] p=[-4.415293e-01,6.713553e-02,3.793785e-01] c=0 id=47 particle r=1.380000e+00 m=2.916510e+04 q=-8.476000e-01 x=[1.718969e+01,-4.639258e+00,6.918395e+00] p=[-4.379735e+00,-1.016073e+00,-9.472577e+00] c=1 id=48 particle r=7.010000e-01 m=1.827800e+03 q=4.238000e-01 x=[4.544849e+01,-1.246322e+01,-1.548993e+01] p=[8.654626e-01,-1.775775e+00,9.140226e-01] c=0 id=49 particle r=7.010000e-01 m=1.827800e+03 q=4.238000e-01 x=[4.326803e+01,-1.234691e+01,-1.338938e+01] p=[-1.238960e-01,1.713515e-01,-1.474765e+00] c=0 id=50 particle r=1.380000e+00 m=2.916510e+04 q=-8.476000e-01 x=[4.434938e+01,-1.345769e+01,-1.439922e+01] p=[-4.940719e+00,-4.246369e+00,-6.775339e+00] c=1 id=51 particle r=7.010000e-01 m=1.827800e+03 q=4.238000e-01 x=[-8.895217e+00,-1.654076e+01,-2.083876e+01] p=[7.503960e-01,4.059781e-01,4.059674e-01] c=0 id=52 particle r=7.010000e-01 m=1.827800e+03 q=4.238000e-01 x=[-8.867085e+00,-1.960375e+01,-2.080855e+01] p=[-5.601014e-03,2.854051e+00,1.124728e+00] c=0 id=53 particle r=1.380000e+00 m=2.916510e+04 q=-8.476000e-01 x=[-9.626939e+00,-1.807791e+01,-2.014963e+01] p=[-1.867516e+00,-2.764745e+00,-3.092891e+00] c=1 id=54 particle r=7.010000e-01 m=1.827800e+03 q=4.238000e-01 x=[6.989852e+00,-3.500346e+00,-1.379051e+01] p=[1.323656e-02,-3.415024e+00,2.433922e+00] c=0 id=55 particle r=7.010000e-01 m=1.827800e+03 q=4.238000e-01 x=[9.065995e+00,-3.457009e+00,-1.588948e+01] p=[7.919143e-02,4.240225e-01,1.068967e+00] c=0 id=56 particle r=1.380000e+00 m=2.916510e+04 q=-8.476000e-01 x=[8.080331e+00,-4.555448e+00,-1.480567e+01] p=[-1.995283e+00,4.254784e+00,5.399446e+00] c=1 id=57 particle r=7.010000e-01 m=1.827800e+03 q=4.238000e-01 x=[1.001965e+01,-1.053673e+01,1.379679e+01] p=[-2.663669e+00,-1.276987e+00,-2.070014e+00] c=0 id=58 particle r=7.010000e-01 m=1.827800e+03 q=4.238000e-01 x=[1.039769e+01,-7.554436e+00,1.366264e+01] p=[-6.012148e-01,3.143945e-01,1.421899e-01] c=0 id=59 particle r=1.380000e+00 m=2.916510e+04 q=-8.476000e-01 x=[1.046469e+01,-9.128017e+00,1.260895e+01] p=[7.606178e+00,1.706475e+00,2.007808e+00] c=1 id=60 # all the interactions for water interaction bending id=4 fcos=0.1789 rad=1.910612e+00 { 1 3 2 } interaction coulomb id=600 f=-1.0 { 1 3 2 } interaction harmonic id=5 f=1.745000e+00 r0=1.890000e+00 { 1 3 } interaction harmonic id=6 f=1.745000e+00 r0=1.890000e+00 { 2 3 } interaction bending id=7 fcos=0.1789 rad=1.910612e+00 { 4 6 5 } interaction coulomb id=610 f=-1.0 { 4 5 6 } interaction harmonic id=8 f=1.745000e+00 r0=1.890000e+00 { 4 6 } interaction harmonic id=9 f=1.745000e+00 r0=1.890000e+00 { 5 6 } interaction bending id=10 fcos=0.1789 rad=1.910612e+00 { 7 9 8 } interaction coulomb f=-1.0 id=620 { 7 9 8 } interaction harmonic id=11 f=1.745000e+00 r0=1.890000e+00 { 7 9 } interaction harmonic id=12 f=1.745000e+00 r0=1.890000e+00 { 9 8 } interaction bending id=13 fcos=0.1789 rad=1.910612e+00 { 10 12 11 } interaction coulomb f=-1.0 id=630 { 10 11 12 } interaction harmonic id=14 f=1.745000e+00 r0=1.890000e+00 { 10 12 } interaction harmonic id=15 f=1.745000e+00 r0=1.890000e+00 { 12 11 } interaction bending id=16 fcos=0.1789 rad=1.910612e+00 { 13 15 14 } interaction coulomb f=-1.0 id=640 { 13 14 15 } interaction harmonic id=17 f=1.745000e+00 r0=1.890000e+00 { 13 15 } interaction harmonic id=18 f=1.745000e+00 r0=1.890000e+00 { 15 14 } interaction bending id=19 fcos=0.1789 rad=1.910612e+00 { 16 18 17 } interaction coulomb f=-1.0 id=650 { 16 17 18 } interaction harmonic id=20 f=1.745000e+00 r0=1.890000e+00 { 16 18 } interaction harmonic id=21 f=1.745000e+00 r0=1.890000e+00 { 18 17 } interaction bending id=22 fcos=0.1789 rad=1.910612e+00 { 19 21 20 } interaction coulomb f=-1.0 id=660 { 19 20 21 } interaction harmonic id=23 f=1.745000e+00 r0=1.890000e+00 { 19 21 } interaction harmonic id=24 f=1.745000e+00 r0=1.890000e+00 { 21 20 } interaction bending id=25 fcos=0.1789 rad=1.910612e+00 { 22 24 23 } interaction coulomb f=-1.0 id=670 { 22 23 24 } interaction harmonic id=26 f=1.745000e+00 r0=1.890000e+00 { 22 24 } interaction harmonic id=27 f=1.745000e+00 r0=1.890000e+00 { 24 23 } interaction bending id=28 fcos=0.1789 rad=1.910612e+00 { 25 27 26 } interaction coulomb f=-1.0 id=680 { 25 26 27 } interaction harmonic id=29 f=1.745000e+00 r0=1.890000e+00 { 25 27 } interaction harmonic id=30 f=1.745000e+00 r0=1.890000e+00 { 27 26 } interaction bending id=31 fcos=0.1789 rad=1.910612e+00 { 28 30 29 } interaction coulomb f=-1.0 id=690 { 28 29 30 } interaction harmonic id=32 f=1.745000e+00 r0=1.890000e+00 { 28 30 } interaction harmonic id=33 f=1.745000e+00 r0=1.890000e+00 { 30 29 } interaction bending id=34 fcos=0.1789 rad=1.910612e+00 { 31 33 32 } interaction coulomb f=-1.0 id=700 { 31 32 33 } interaction harmonic id=35 f=1.745000e+00 r0=1.890000e+00 { 31 33 } interaction harmonic id=36 f=1.745000e+00 r0=1.890000e+00 { 33 32 } interaction bending id=37 fcos=0.1789 rad=1.910612e+00 { 34 36 35 } interaction coulomb f=-1.0 id=710 { 34 35 36 } interaction harmonic id=38 f=1.745000e+00 r0=1.890000e+00 { 34 36 } interaction harmonic id=39 f=1.745000e+00 r0=1.890000e+00 { 36 35 } interaction bending id=40 fcos=0.1789 rad=1.910612e+00 { 37 39 38 } interaction coulomb f=-1.0 id=720 { 37 38 39 } interaction harmonic id=41 f=1.745000e+00 r0=1.890000e+00 { 37 39 } interaction harmonic id=42 f=1.745000e+00 r0=1.890000e+00 { 39 38 } interaction bending id=43 fcos=0.1789 rad=1.910612e+00 { 40 42 41 } interaction coulomb f=-1.0 id=730 { 40 41 42 } interaction harmonic id=44 f=1.745000e+00 r0=1.890000e+00 { 40 42 } interaction harmonic id=45 f=1.745000e+00 r0=1.890000e+00 { 42 41 } interaction bending id=46 fcos=0.1789 rad=1.910612e+00 { 43 45 44 } interaction coulomb f=-1.0 id=740 { 43 44 45 } interaction harmonic id=47 f=1.745000e+00 r0=1.890000e+00 { 43 45 } interaction harmonic id=48 f=1.745000e+00 r0=1.890000e+00 { 45 44 } interaction bending id=49 fcos=0.1789 rad=1.910612e+00 { 46 48 47 } interaction coulomb f=-1.0 id=750 { 46 47 48 } interaction harmonic id=50 f=1.745000e+00 r0=1.890000e+00 { 46 48 } interaction harmonic id=51 f=1.745000e+00 r0=1.890000e+00 { 48 47 } interaction bending id=52 fcos=0.1789 rad=1.910612e+00 { 49 51 50 } interaction coulomb f=-1.0 id=760 { 49 50 51 } interaction harmonic id=53 f=1.745000e+00 r0=1.890000e+00 { 49 51 } interaction harmonic id=54 f=1.745000e+00 r0=1.890000e+00 { 51 50 } interaction bending id=55 fcos=0.1789 rad=1.910612e+00 { 52 54 53 } interaction coulomb f=-1.0 id=770 { 52 53 54 } interaction harmonic id=56 f=1.745000e+00 r0=1.890000e+00 { 52 54 } interaction harmonic id=57 f=1.745000e+00 r0=1.890000e+00 { 54 53 } interaction bending id=58 fcos=0.1789 rad=1.910612e+00 { 55 57 56 } interaction coulomb f=-1.0 id=780 { 55 56 57 } interaction harmonic id=59 f=1.745000e+00 r0=1.890000e+00 { 55 57 } interaction harmonic id=60 f=1.745000e+00 r0=1.890000e+00 { 57 56 } interaction bending id=61 fcos=0.1789 rad=1.910612e+00 { 58 60 59 } interaction coulomb f=-1.0 id=790 { 58 59 60 } interaction harmonic id=62 f=1.745000e+00 r0=1.890000e+00 { 58 60 } interaction harmonic id=63 f=1.745000e+00 r0=1.890000e+00 { 60 59 } interaction lennardjones id=64 f=2.476500e-04 r0=6.715540e+00 { 3 6 9 12 15 18 21 24 27 30 33 36 39 42 45 48 51 54 57 60 } interaction coulomb id=65 f=1.000000e+00 { 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 } # **************************************************************************************** # ********************** now we define the H-Cl molecule ********************************* # **************************************************************************************** color id=10 rgb=[0.65,0.65,0.75] color id=11 rgb=[0.0,0.65,0.0] translate x=-2.0 y=-0.5 z=3.0 particle m=1827.8 q=1.0 r=0.701 p=[0.0,0.0,0.0] x=[-1.215,0.0,0.0] c=10 id=1000 particle m=64886.9 q=-1.0 r=1.89 p=[0.0,0.0,0.0] x=[+1.215,0.0,0.0] c=11 id=1010 # make the HCl interact according to a known morse potential interaction morse f=0.163 r0=2.43 exp=3.424 { 1000 1010 } # **************************************************************************************** # ********************** now we interact the HCl with H2O ******************************** # **************************************************************************************** # now make the H of HCl interact with all other H's and O's of the water, we are # using the coulombic H-H repulsion and an estimated H2O-H morse including the coulombic # H2O-HCl attraction for the O-H part. interaction coulomb f=1.0 { 1000 1 } interaction coulomb f=1.0 { 1000 2 } interaction morse f=0.00604 r0=1.890 exp=12.02 { 1000 3 } interaction coulomb f=1.0 { 1000 3 } interaction coulomb f=1.0 { 1000 4 } interaction coulomb f=1.0 { 1000 5 } interaction morse f=0.00604 r0=1.890 exp=12.02 { 1000 6 } interaction coulomb f=1.0 { 1000 6 } interaction coulomb f=1.0 { 1000 7 } interaction coulomb f=1.0 { 1000 8 } interaction morse f=0.00604 r0=1.890 exp=12.02 { 1000 9 } interaction coulomb f=1.0 { 1000 9 } interaction coulomb f=1.0 { 1000 10 } interaction coulomb f=1.0 { 1000 11 } interaction morse f=0.00604 r0=1.890 exp=12.02 { 1000 12 } interaction coulomb f=1.0 { 1000 12 } interaction coulomb f=1.0 { 1000 13 } interaction coulomb f=1.0 { 1000 14 } interaction morse f=0.00604 r0=1.890 exp=12.02 { 1000 15 } interaction coulomb f=1.0 { 1000 15 } interaction coulomb f=1.0 { 1000 16 } interaction coulomb f=1.0 { 1000 17 } interaction morse f=0.00604 r0=1.890 exp=12.02 { 1000 18 } interaction coulomb f=1.0 { 1000 18 } interaction coulomb f=1.0 { 1000 19 } interaction coulomb f=1.0 { 1000 20 } interaction morse f=0.00604 r0=1.890 exp=12.02 { 1000 21 } interaction coulomb f=1.0 { 1000 21 } interaction coulomb f=1.0 { 1000 22 } interaction coulomb f=1.0 { 1000 23 } interaction morse f=0.00604 r0=1.890 exp=12.02 { 1000 24 } interaction coulomb f=1.0 { 1000 24 } interaction coulomb f=1.0 { 1000 25 } interaction coulomb f=1.0 { 1000 26 } interaction morse f=0.00604 r0=1.890 exp=12.02 { 1000 27 } interaction coulomb f=1.0 { 1000 27 } interaction coulomb f=1.0 { 1000 28 } interaction coulomb f=1.0 { 1000 29 } interaction morse f=0.00604 r0=1.890 exp=12.02 { 1000 30 } interaction coulomb f=1.0 { 1000 30 } interaction coulomb f=1.0 { 1000 31 } interaction coulomb f=1.0 { 1000 32 } interaction morse f=0.00604 r0=1.890 exp=12.02 { 1000 33 } interaction coulomb f=1.0 { 1000 33 } interaction coulomb f=1.0 { 1000 34 } interaction coulomb f=1.0 { 1000 35 } interaction morse f=0.00604 r0=1.890 exp=12.02 { 1000 36 } interaction coulomb f=1.0 { 1000 36 } interaction coulomb f=1.0 { 1000 37 } interaction coulomb f=1.0 { 1000 38 } interaction morse f=0.00604 r0=1.890 exp=12.02 { 1000 39 } interaction coulomb f=1.0 { 1000 39 } interaction coulomb f=1.0 { 1000 40 } interaction coulomb f=1.0 { 1000 41 } interaction morse f=0.00604 r0=1.890 exp=12.02 { 1000 42 } interaction coulomb f=1.0 { 1000 42 } interaction coulomb f=1.0 { 1000 43 } interaction coulomb f=1.0 { 1000 44 } interaction morse f=0.00604 r0=1.890 exp=12.02 { 1000 45 } interaction coulomb f=1.0 { 1000 45 } interaction coulomb f=1.0 { 1000 46 } interaction coulomb f=1.0 { 1000 47 } interaction morse f=0.00604 r0=1.890 exp=12.02 { 1000 48 } interaction coulomb f=1.0 { 1000 48 } interaction coulomb f=1.0 { 1000 49 } interaction coulomb f=1.0 { 1000 50 } interaction morse f=0.00604 r0=1.890 exp=12.02 { 1000 51 } interaction coulomb f=1.0 { 1000 51 } interaction coulomb f=1.0 { 1000 52 } interaction coulomb f=1.0 { 1000 53 } interaction morse f=0.00604 r0=1.890 exp=12.02 { 1000 54 } interaction coulomb f=1.0 { 1000 54 } interaction coulomb f=1.0 { 1000 55 } interaction coulomb f=1.0 { 1000 56 } interaction morse f=0.00604 r0=1.890 exp=12.02 { 1000 57 } interaction coulomb f=1.0 { 1000 57 } interaction coulomb f=1.0 { 1000 58 } interaction coulomb f=1.0 { 1000 59 } interaction morse f=0.00604 r0=1.890 exp=12.02 { 1000 60 } interaction coulomb f=1.0 { 1000 60 } # now make the Cl of HCl interact with all other H's and O's of the water, we use coulombic # interactions for the Cl-O repulsion, and the H-Cl morse for the HOH-Cl interaction. interaction morse f=0.163 r0=2.43 exp=3.424 { 1010 1 } interaction morse f=0.163 r0=2.43 exp=3.424 { 1010 2 } interaction coulomb f=1.0 { 1010 3 } interaction morse f=0.163 r0=2.43 exp=3.424 { 1010 4 } interaction morse f=0.163 r0=2.43 exp=3.424 { 1010 5 } interaction coulomb f=1.0 { 1010 6 } interaction morse f=0.163 r0=2.43 exp=3.424 { 1010 7 } interaction morse f=0.163 r0=2.43 exp=3.424 { 1010 8 } interaction coulomb f=1.0 { 1010 9 } interaction morse f=0.163 r0=2.43 exp=3.424 { 1010 10 } interaction morse f=0.163 r0=2.43 exp=3.424 { 1010 11 } interaction coulomb f=1.0 { 1010 12 } interaction morse f=0.163 r0=2.43 exp=3.424 { 1010 13 } interaction morse f=0.163 r0=2.43 exp=3.424 { 1010 14 } interaction coulomb f=1.0 { 1010 15 } interaction morse f=0.163 r0=2.43 exp=3.424 { 1010 16 } interaction morse f=0.163 r0=2.43 exp=3.424 { 1010 17 } interaction coulomb f=1.0 { 1010 18 } interaction morse f=0.163 r0=2.43 exp=3.424 { 1010 19 } interaction morse f=0.163 r0=2.43 exp=3.424 { 1010 20 } interaction coulomb f=1.0 { 1010 21 } interaction morse f=0.163 r0=2.43 exp=3.424 { 1010 22 } interaction morse f=0.163 r0=2.43 exp=3.424 { 1010 23 } interaction coulomb f=1.0 { 1010 24 } interaction morse f=0.163 r0=2.43 exp=3.424 { 1010 25 } interaction morse f=0.163 r0=2.43 exp=3.424 { 1010 26 } interaction coulomb f=1.0 { 1010 27 } interaction morse f=0.163 r0=2.43 exp=3.424 { 1010 28 } interaction morse f=0.163 r0=2.43 exp=3.424 { 1010 29 } interaction coulomb f=1.0 { 1010 30 } interaction morse f=0.163 r0=2.43 exp=3.424 { 1010 31 } interaction morse f=0.163 r0=2.43 exp=3.424 { 1010 32 } interaction coulomb f=1.0 { 1010 33 } interaction morse f=0.163 r0=2.43 exp=3.424 { 1010 34 } interaction morse f=0.163 r0=2.43 exp=3.424 { 1010 35 } interaction coulomb f=1.0 { 1010 36 } interaction morse f=0.163 r0=2.43 exp=3.424 { 1010 37 } interaction morse f=0.163 r0=2.43 exp=3.424 { 1010 38 } interaction coulomb f=1.0 { 1010 39 } interaction morse f=0.163 r0=2.43 exp=3.424 { 1010 40 } interaction morse f=0.163 r0=2.43 exp=3.424 { 1010 41 } interaction coulomb f=1.0 { 1010 42 } interaction morse f=0.163 r0=2.43 exp=3.424 { 1010 43 } interaction morse f=0.163 r0=2.43 exp=3.424 { 1010 44 } interaction coulomb f=1.0 { 1010 45 } interaction morse f=0.163 r0=2.43 exp=3.424 { 1010 46 } interaction morse f=0.163 r0=2.43 exp=3.424 { 1010 47 } interaction coulomb f=1.0 { 1010 48 } interaction morse f=0.163 r0=2.43 exp=3.424 { 1010 49 } interaction morse f=0.163 r0=2.43 exp=3.424 { 1010 50 } interaction coulomb f=1.0 { 1010 51 } interaction morse f=0.163 r0=2.43 exp=3.424 { 1010 52 } interaction morse f=0.163 r0=2.43 exp=3.424 { 1010 53 } interaction coulomb f=1.0 { 1010 54 } interaction morse f=0.163 r0=2.43 exp=3.424 { 1010 55 } interaction morse f=0.163 r0=2.43 exp=3.424 { 1010 56 } interaction coulomb f=1.0 { 1010 57 } interaction morse f=0.163 r0=2.43 exp=3.424 { 1010 58 } interaction morse f=0.163 r0=2.43 exp=3.424 { 1010 59 } interaction coulomb f=1.0 { 1010 60 } # **************************************************************************************** # **************************************************************************************** # **************************************************************************************** conformation n=10000 error=1.0E-8 maxstep=1.0 # setup the initial temperature temperature k=3.166829379841521e-06 constant=293 tau=2067.055 gamma=0.00001 # and finaly the dynamics statement, run for 10 ps with steps of 0.1 fs dynamics dt=4.13411 tend=413411.05461 t=0.0 error=3.67493E-3