[gmx-users] translation of the system - regd
ramesh cheerla
rameshgromacs at gmail.com
Tue Mar 5 11:05:25 CET 2013
Dear Gromacs uses,
I have freezed one of the non-bonded atoms in my
simulations, which is a part of the system. when visualizing the
trajectory have observed that the freezed atom is not moving but the
remaining system as a whole translating with respect to the freezed atom
along one particular axis though I have removed the center of mass motion
for the whole system.
I have used following options in my .mdp file to freez and remove center
of mass motion
comm_mode = Linear
comm_grps = System
freezegrps = PEGR
freezedim = Y Y Y
energygrps=system1 PEGR
energygrp_excl=system1 PEGR
Here (System=system1+PEGR)
Can anybody suggest me the reason for the translation of the remaining
system when compared to freezed atom.
Thank you in advance,
Regards,
Ramesh.
More information about the gromacs.org_gmx-users
mailing list