[gmx-users] Freeze groups and pressure

Satyan Sharma satti_dc at yahoo.com
Thu Jan 24 12:49:48 CET 2002

Hi all,
I tried to simulate a dipeptide in water. A shell of 1
nm was made around the peptide and everything outside
the shell was frozen. The press coupling was set to no
and the ref_t was zero for the frozen group.Now after
1ns of simulation I am getting a major drift in LJ(SR)
which increases the pot. energy of system. The
g_energy analysis showsa an output something like this
LJ (SR)          5300.33

Potential	5314.29

Could somebody explain this to me and where the
problem could be...

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