Hello everyone, during crosslinking of EPON and DETDA, I selected forcefield COMPASSII, React multixlinker>Yes, React multimonomer no, step rxn radius > 0.5, Max Rxn radius > 15, Condensation > no, temperature cycle > no, Use_molecules > no, polyurethane > no, Temperature > 500, initial equil > 20, conversion > 80, equil ps > 20 chargemethod groupbased, ensemble > NPT, iteration radius > 10, min_radius > 3.5, open ring > yes. I selected temperature 500 K during crosslinking but calculated value is nearer always 380 K. Why there is so much difference between calculated and simulated temp value?  

Reaction Radius (A) Average Temp (K) Std Dev Average Pressure (GPa) Std Dev Potential Energy (kcal/mol) Std Dev Bond Energy (kcal/mol) Std Dev Angle Energy (kcal/mol) Std Dev
3.50000000 380.00807774 27.57978518 0.02574271 0.15230913 1.636810e+005 5.286973e-011 8.257276e+003 5.562064e-012 6.506252e+004 6.902579e-012
3.50000000 380.51009953 27.44543303 0.01290537 0.14128644 1.602908e+005 2.910383e-011 8.233042e+003 1.424119e-010 6.122468e+004 2.488760e-011
3.50000000 380.36446851 27.47493815 0.01174988 0.16691721 1.584689e+005 3.121038e-011 8.218535e+003 1.066081e-010 5.912846e+004 1.380516e-011
3.50000000 380.51371821 27.45064428 0.01181264 0.14126899 1.566278e+005 3.381560e-011 8.203244e+003 7.557348e-011 5.702176e+004 2.380028e-011
3.50000000 380.31505989 27.53667975 0.02013822 0.14883580 1.553741e+005 4.365575e-011 8.193545e+003 1.283645e-011 5.582906e+004 1.752283e-011
3.50000000 380.21392144 27.49281598 0.01192620 0.15921254 1.542085e+005 7.970412e-011 8.135726e+003 2.347836e-011 5.440833e+004 1.390070e-011
3.50000000 379.23423132 27.73660840 -0.00161104 0.18235635 1.536437e+005 2.683241e-011 8.157012e+003 7.132434e-012 5.378574e+004 1.811699e-011
3.50000000 380.64592731 27.42489328 0.01172059 0.16785495 1.531775e+005 4.316796e-011 8.144687e+003 5.077311e-011 5.322848e+004 3.026309e-011
3.50000000 381.21288446 27.25747813 0.00906758 0.17874853 1.522557e+005 6.275909e-011 8.076217e+003 2.082028e-011 5.221315e+004 3.237597e-011
3.50000000 381.98434346 27.11705468 0.01179357 0.14626648 1.519445e+005 7.836446e-011 8.145442e+003 9.900551e-012 5.185782e+004 6.301164e-012
4 380.66311871 27.44906977 0.00248045 0.16702440 1.480611e+005 2.910383e-011 8.078073e+003 4.390138e-012 4.716835e+004 9.896372e-012
4 378.90985981 27.80899595 0.01635517 0.13751738 1.457960e+005 6.208059e-011 8.082043e+003 5.083701e-011 4.472706e+004 9.625187e-012
4 380.66852605 27.39774525 -0.01483419 0.15815095 1.442816e+005 5.366481e-011 8.025692e+003 6.264960e-012 4.294940e+004 8.911192e-012
4 380.34431340 27.47411473 0.02133599 0.14718841 1.436363e+005 1.594082e-011 8.226096e+003 1.281065e-011 4.207695e+004 1.041759e-011
4 380.57592098 27.42857257 0.01289880 0.14429871 1.428174e+005 7.672600e-011 8.273541e+003 4.005909e-012 4.124171e+004 1.436886e-011
4 379.93466260 27.60147176 0.01408631 0.11972410 1.417411e+005 6.856408e-011 8.134289e+003 2.059157e-011 4.005377e+004 1.508775e-011
4 379.69395065 27.63740958 0.01881179 0.18469443 1.410658e+005 2.982255e-011 8.131089e+003 3.070808e-012 3.925350e+004 3.985206e-012
4 380.77897797 27.37458043 0.01684659 0.14749773 1.406896e+005 4.064129e-011 8.090621e+003 6.001976e-012 3.880834e+004 9.896372e-012
4.50000000 380.08865760 27.53467623 0.02552720 0.13569158 1.372673e+005 1.063386e-010 8.123207e+003 9.715813e-011 3.480767e+004 1.698589e-011
4.50000000 381.17401214 27.31715967 0.00775051 0.11923442 1.366265e+005 6.731735e-011 8.140010e+003 1.329543e-011 3.415641e+004 8.911192e-012
4.50000000 380.71466978 27.38835252 0.01710256 0.10872335 1.359642e+005 7.333934e-011 8.168233e+003 1.860022e-011 3.343899e+004 9.896372e-012
4.50000000 381.13912602 27.28184839 0.01914429 0.13691170 1.355727e+005 6.309560e-011 8.066103e+003 1.444767e-010 3.307185e+004 1.706363e-011
5 380.52237601 27.40591496 0.00318229 0.13623995 1.334664e+005 3.052435e-011 8.194784e+003 7.115016e-012 3.037758e+004 8.985145e-012
5 380.89952577 27.33677181 -0.00337292 0.16064208 1.327394e+005 5.040931e-011 8.036547e+003 2.247667e-011 2.955390e+004 1.006215e-011
5 382.34025673 27.01707757 0.00764277 0.16358582 1.325636e+005 2.435001e-011 8.208166e+003 3.070808e-012 2.931289e+004 9.486688e-012
5 379.64514608 27.65961021 0.00203174 0.15268300 1.317959e+005 4.956204e-011 8.136922e+003 1.264819e-011 2.859513e+004 1.085313e-011
5 381.30140827 27.28266349 0.00943723 0.16057406 1.317348e+005 5.246768e-011 8.246026e+003 8.817878e-012 2.840352e+004 8.836620e-012
5 380.92356915 27.37243703 -0.00472200 0.14830241 1.313854e+005 3.188165e-011 8.270530e+003 4.474122e-012 2.809660e+004 8.723567e-012
5 380.46381976 27.42193877 -0.01162253 0.16084857 1.311864e+005 3.443612e-011 8.175313e+003 2.832605e-012 2.805673e+004 1.326740e-011
5 381.30808385 27.30256547 0.02744807 0.14491246 1.311274e+005 4.737760e-011 8.179342e+003 2.343780e-011 2.793192e+004 1.190014e-011
5 379.87596334 27.57340694 -0.00517172 0.13945358 1.308509e+005 3.564477e-011 8.190034e+003 1.545338e-011 2.761243e+004 1.671096e-011
5 380.00477025 27.55181729 0.01107546 0.14121632 1.308078e+005 1.840688e-011 8.186263e+003 5.140858e-012 2.762448e+004 1.252332e-011
5.50000000 380.08091768 27.52021496 0.00252888 0.14408460 1.298442e+005 2.435001e-011 8.201503e+003 2.015716e-011 2.641717e+004 8.175341e-012
5.50000000 381.37143558 27.23671509 0.03643524 0.15403592 1.294134e+005 1.952344e-011 8.359718e+003 3.943475e-012 2.571875e+004 6.301164e-012
5.50000000 378.86809446 27.82897409 -0.02533075 0.16474295 1.289348e+005 2.702898e-011 8.201564e+003 8.780275e-012 2.529088e+004 8.948245e-012
5.50000000 380.24841289 27.48242562 0.00668614 0.13710688 1.288094e+005 4.945511e-011 8.120929e+003 2.813560e-011 2.511447e+004 1.103454e-011
5.50000000 379.89653999 27.58233367 0.00314031 0.14815888 1.286216e+005 5.964510e-011 8.143031e+003 1.385450e-011 2.499711e+004 1.079199e-011
5.50000000 381.21864042 27.26777046 -0.02784952 0.14857639 1.284997e+005 2.780140e-011 8.190317e+003 7.462375e-011 2.474444e+004 3.286285e-011
6 380.67947301 27.45866886 0.01179847 0.13732095 1.276748e+005 1.721806e-011 8.243398e+003 2.033692e-012 2.369885e+004 6.708101e-012
6 381.81730953 27.13244183 0.01991656 0.13520717 1.276599e+005 5.765938e-011 8.204269e+003 7.980784e-012 2.371003e+004 2.302297e-011
6 380.57105379 27.41065175 0.01358086 0.15896937 1.274177e+005 3.752589e-011 8.250645e+003 9.167418e-012 2.354113e+004 1.019283e-011
6 379.67691083 27.66299810 0.01198527 0.14547450 1.273015e+005 2.133730e-011 8.223424e+003 2.051107e-011 2.342487e+004 8.647377e-012
6 381.31447215 27.32057564 0.00812611 0.13980583 1.270231e+005 5.296977e-011 8.148276e+003 3.003468e-011 2.296974e+004 1.094421e-011
6 381.43702775 27.21089867 0.04342097 0.15969610 1.267587e+005 4.230079e-011 8.264292e+003 9.309957e-011 2.269661e+004 2.658464e-011
6 381.29097339 27.31293562 0.01928804 0.15235414 1.266535e+005 2.683241e-011 8.258665e+003 9.185446e-012 2.264686e+004 9.693695e-012