[gmx-users] position restrains while pull simulation

shivangi nangia shivangi.nangia at gmail.com
Sat Sep 27 06:10:24 CEST 2014

Dear gmx-users,

I am doing a pull simulation in CG MARTINI and following the tutorial:

My systems contains POPC and cardiolipin (grouped as Lipid in index file),
protein, water and ions.

I want to position restrain the Lipid.

I used genrestr to create an .itp for the lipid (both popc and cardiolipin

I included the following at the end of both cardiolipin and popc respective
.itp files:
#include "posre_popc_card.itp"

In my .mdp file I included:
define = -DPOSRES_popc_card

I was able to successfully compile and generate .tpr file to do the pull

I noticed that after the pull, the lipid beads are also getting
"drained/stretched" along with the protein.

Could you please guide as to why this may be happening even though I have
the restrains on.

Kindly help.


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