[gmx-users] position restrains while pull simulation
tsjerkw at gmail.com
Sat Sep 27 13:36:16 CEST 2014
Your labels in the .top and .mdp are different. Note that they are case
On Sep 27, 2014 6:11 AM, "shivangi nangia" <shivangi.nangia at gmail.com>
> 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:
> #ifdef POSRES_POPC_CARD
> #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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