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particles../sources/Coulomb.cpp../sources/Gravity.cpp../sources/Harmonic.cpp../sources/LennardJones.cppwtError opening stdout filename ! Error opening stderr filename ! 3D model view Dynamical simulation has finished: End time: %.20le Taking a snapshot: Current time: %.20le The current potential energy of system: %.20le The current kinetic energy of system: %.20le The current temperature of the system: %.20le The current pressure of the system: %.20le The average potential energy of system: %.20le The average kinetic energy of system: %.20le The average temperature of the system: %.20le The average pressure of the system: %.20le The density of system: %.20le Total mass of system: %.20le Total charge of system: %.20le Center of mass of system: [%.20le,%.20le,%.20le] Dipole moment of system: [%.20le,%.20le,%.20le] Mean of distance squared of system: %.20le Error writing to file '%s' !! Error reading inputfile '%s' in line %d ! There is nothing to do for the program ! Starting the conformational search: Max number of steps: %d Max step size: %.20le Max error for convergence: %.20le Total potential energy of system at start of search: %.20le Mean of distance squared of system at start of search: %.20le Conformation searcher stopped at itteration: %d Total potential energy of system: %.20le Error writing to file '%s'!! Starting the dynamical simulation: Periodic box: [%.20le,%.20le,%.20le] Single cell: [%.20le,%.20le,%.20le] Start time: %.20le Max time step: %.20le Number of automatic snapshots to take in this run: %u Max error in conservation of total energy: %.20le The boltzmann constant: %.20le The temperature will be initialized to: %.20le The temperature will be kept constant at: %.20le The temperature rescaling time: %.20le The temperature random momenta factor: %.20le The temperature center of mass removal factor: %.20le The temperature langevin gamma factor: %.20le ../sources/Morse.cppparticle interaction color dynamics conformation translate scale rotate box temperature constrain distance coulomb gravity harmonic rydberg morse lennardjones bending torsional %d %u %lf [ %lf , %lf , %lf ] f=%.20le f=%.20le r0=%.20le f=%.20le r0=%.20le exp=%.20le a1=%.20le a2=%.20le a3=%.20le f=%.20le r0=%.20le exp=%.20le fcos=%.20le rad=%.20le n=%d f=%.20le rad=%.20le r=%.20le error=%.20le maxstep=%u rt# end of dataa# the color table color id=%u rgb=[%.20le,%.20le,%.20le] # the box statement box periodic=[%.20le,%.20le,%.20le] box cell=[%.20le,%.20le,%.20le] # all the particles particle r=%.20le m=%.20le q=%.20le x=[%.20le,%.20le,%.20le] p=[%.20le,%.20le,%.20le] c=%d id=%u # all the interactions interaction %sid=%u %s { %u } # all the constraints constrain %sid=%u %s { %d # conformation search statement # conformation n=%u maxstep=%.20le error=%.20le # conformation search statement conformation n=%u maxstep=%.20le error=%.20le # if needed, setup the initial temperature temperature k=%.20le initial=%.20le %s rmf=%.20le%s cmrf=%.20le%s gamma=%.20le%s tau=%.20le# keep the temperature constant temperature k=%.20le constant=%.20le%s # dynamics statement # dynamics t=%.20le dt=%.20le tend=%.20le error=%.20le snapshots=%u # dynamics statement dynamics t=%.20le dt=%.20le tend=%.20le error=%.20le snapshots=%u # end of data idrgbperiodiccellalltofr0expa1a2a3raddegfcosnrerrormaxstepxsppsmqcdtttendsnapshotsyzaxiskinitialconstanttaurmfgammacmrf../sources/Rydberg.cpp../sources/Torsional.cpp7[ , ] [ %lf , %lf , %lf%s = %08x%08x (%1.8e) exponent = %d exponent of ulp = %d ERREUR: %d is not a valid value in s_scs_sin ERREUR: %d is not a valid value in s_cos $UWV u} 9t4|$4$F,G$EEF$G,EEF, ^_]ÐUWVSuzF4$ )NQF9t9ut$u[^_]ǍNQF9t9ut$<${UWVSu4$(NQF9t9utE[^_]/[^_]ÉǍNQF9t9ut$<$UWVSuf24$'NQF9t9utE[^_][^_]ÉǍNQF9t9ut$y<$gUWVSu4$n'NQF9t9ut$"u[^_]ǍNQF9t9ut$<$UWVSv$$NjED$<$-R[^_]ÉƉ<$4$UWVS&$$NjED$E D$<$`+G [^_]ÉƉ<$A4$/UWVS,u$4 ljt$$U,F$EEG$F,EEG,,[^_]ÉƉ<$4$UWVS Eċuu )Ɖt$D$}ĉ<$F M}t19uM4$,UWV$('NjED$E D$<$D^_]ÉƉ<$4$UWVSL~E EЋMUzB)9Љ+U?)99=E 9=?Ẻ$vEċuu )Ɖt$D$}ĉ<$~M}t19uMMQ 9t ȃ9ut $UċEpE̋MAL[^_]ËEEȉ+UU}9+UutE+M4$,UWVS,u$,ljt$$S"F$EEG$,[^_]ÉƉ<$4$UWVS,bE EEE$,NjED$ED$<$G +f.EwEG$G ,[^_]EEG$G ,[^_]ÉƉ<$14$UWVS,u$,ljt$$ETF$EEG$,[^_]ÉƉ<$4$UWVS,TE EEE$,NjED$ED$<$ G *f.EwEG$G ,[^_]EEG$G ,[^_]ÉƉ<$#4$UWVS,u$,ljt$$7F$EEG$,[^_]ÉƉ<$4$UWVSF$$NjED$E D$<$ G [^_]ÉƉ<$^4$LUWVS,E EEE$,5NjED$ED$<$ G 2)f.EwEG$G ,[^_]EEG$G ,[^_]ÉƉ<$4$UWV u} 9t |$4$ G$EEF$ ^_]ÐUWVSu4$cNQF9t9ut$u[^_]ǍNQF9t9ut$<$UWVSlu4$NQF9t9utE[^_]|[^_]ÉǍNQF9t9ut$P<$>UWVS,u$,0ljt$$e F$EEG$,[^_]ÉƉ<$4$UWVS,tE EEE$,NjED$ED$<$ G EG$G ,[^_]ÉƉ<$r4$`UWV u} 9t4|$4$RG$EEF$G,EEF, ^_]ÐUWVSuZR4$ NQF9t9ut$u[^_]ǍNQF9t9ut$<$|UWVSur4$yNQF9t9utE[^_]&[^_]ÉǍNQF9t9ut$<$UWVS,u$4ljt$$ F$EEG$F,EEG,,[^_]ÉƉ<$4$qUWVS, E EEEEE؋EE$4MD$ED$<$+G fEG$EG,G ,[^_]ÉƉ<$4$UWVSxu4$NQF9t9ut$u[^_]ǍNQF9t9ut$r<$`UWV$$[NjED$<$+^_]ÉƉ<$24$ UWVSuV4$3NQF9t9utE[^_][^_]ÉǍNQF9t9ut$<$UWV u} 9t4|$4$G(EEF(G0EEF0 ^_]ÐUWVSu4$4$ѳNQF9t9ut$NQF9t9ut$u[^_]ǍNQF9t9ut$NQF9t9ut$<$rUWVS u4$4$NQF9t9ut$NQF9t9utE[^_][^_]ÉǍNQF9t9ut$NQF9t9ut$<$UWVS,,u$8ljt$$F(EEG(F0EEG0,[^_]ÉƉ<$-4$UWVSLE EЋEEԋEEȋEE̋EEE E$8NjE$D$D$<$G  UEfTffUfVEEG(UEfTffUfVEEG0f.]w#EYEEEG0L[^_]EEEYEEEG0L[^_]ÉƉ<$4$UWV u} 9t4|$4$G$EEF$G,EEF, ^_]ÐUWVS,uH4$NQF9t9ut$Cu[^_]4ǍNQF9t9ut$<$UWVSuH@4$NQF9t9utE[^_][^_]ÉǍNQF9t9ut$|<$jUWVS,u$4\ljt$$ F$EEG$F,EEG,,[^_]ÉƉ<$4$UWVS,E EEEEE؋EE$4NjE D$ED$<$G EG$EG,G ,[^_]ÉƉ<$t4$bUWVSuX4$4$֭NQF9t9ut$NQF9t9ut$u[^_]ǍNQF9t9ut$NQF9t9ut$<$wUWVSul4$4$NQF9t9ut$NQF9t9utE[^_][^_]ÉǍNQF9t9ut$NQF9t9ut$<$UWV0u} 9tH|$4$|G$EEF$G,EEF,G4EEF40^_]ÐUWVSu\ph4$#NQF9t9ut$u[^_]ǍNQF9t9ut$<$UWVS,uȺ4$NQF9t9utE[^_]<[^_]ÉǍNQF9t9ut$<$UWVSNQF9t9ut$u[^_]ǍNQF9t9ut$<$UWVSFuB4$NQF9t9utE[^_]a[^_]ÉǍNQF9t9ut$5<$#UWVS輹ud4$*NQF9t9utE[^_][^_]ÉǍNQF9t9ut$<$UWVS2u.4$NQF9t9ut$Tu[^_]EǍNQF9t9ut$!<$UWVS訸$$NjED$<$5[^_]ÉƉ<$4$UWVS,Xu$8ljt$$F$EEG$F,EEG,F4G4,[^_]ÉƉ<$S4$AUWVS,ڷE EEEEE؋EE$8NjE$D$E D$<$G EG$EG,E|G4G ,[^_]øG4G ,[^_]ÉƉ<$4$18BendingInteraction26HarmonicBendingInteraction17ClassicalDynamics15ClassicalStates10Constraint18CoulombInteraction27FiniteDifferenceInteraction36FiniteDifferencePointPairInteraction34FiniteDifferenceBendingInteraction36FiniteDifferenceTorsionalInteraction24GravitationalInteraction19HarmonicInteraction11Interaction16LangevinDynamics23LennardJonesInteraction18MyLangevinDynamics16MorseInteraction14NewtonDynamics8Particle20PointPairInteraction18DistanceConstraint18RydbergInteraction15SteepestDescent20TorsionalInteraction28PeriodicTorsionalInteraction?-q=??@(@@{Gz?ư>v@Y@????}kBG?v/?UUUUU?RUUUU?Q??f@-DT! @u<7~9RFߑ??333333??A=y?kAi?[Qq?lٚ s? u?n%]ǂw?Zdhz?'.}?o^.?x ?R{xxx??ONđ?(<颋.?*w1F> eV>Rf>CX w> ӳ>Ll>GnS>Ê't>7,a>r~>&">7g?`R? 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