[gmx-users] frozen group
mattiofer at gmail.com
Wed Nov 2 10:43:14 CET 2005
Dear gromacs users,
I would like to have my system, that consists of a box only with ice,
totally frozen. I mean, the ice molecules can´t move... I used positions
restraints but the atoms still were moving... I have read the users main
list to get informations, and what I realized was that in the parameter file
I have to manage freezegrps and freezedim and also energygrp_excl. I read
something about center of mass removal, so I guessed that I should also
manage comm_mode, nstcomm and comm_grps. This is probably what I will try.
I don´t have any experience in this issue of frozen groups, so I would like
to know from the ones who have some if I got the right idea, if changing
these options that I listed I will have what I want. If anyone could also
suggest sources of informations about this topic I would be really glad,
because in the manual there aren´t many informations about frozen groups.
Thank you very much in advance and best regards,
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