[gmx-users] compressing the system
lecielll at googlemail.com
Fri Jul 30 09:17:21 CEST 2010
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
Sorry to have bothered you..
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