[gmx-users] compressing the system

Moeed 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..
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20100730/4270db68/attachment.html>

More information about the gromacs.org_gmx-users mailing list