Dear Dr.Vitaly Chaban I ran the simulation with PME for a short time ,36ps and noticed electrostatic energy is converging to a 1200 which is close to what I got with shift function. total enerfy is around 14000 which is very far from what you got. Kinetic energy per se is around 7000 while you obtained a total energy of 2000 Kj/mol. I am curious why results are not the same. Are you sure you did the simulation with 8 molecules and not with a single chain?
Sorry to have bothered you.. Moeed
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