[gmx-users] position restrains while pull simulation

[Tsjerk Wassenaar]

Hi Shivangi,

Your labels in the .top and .mdp are different. Note that they are case
sensitive.

Cheers,

Tsjerk
On Sep 27, 2014 6:11 AM, "shivangi nangia" <shivangi.nangia at gmail.com>
wrote:

> Dear gmx-users,
>
> I am doing a pull simulation in CG MARTINI and following the tutorial:
>
> http://bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/umbrella/05_pull.html
>
>
> 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
> combined)
>
> I included the following at the end of both cardiolipin and popc respective
> .itp files:
> #ifdef POSRES_POPC_CARD
> #include "posre_popc_card.itp"
> #endif
>
> In my .mdp file I included:
> define = -DPOSRES_popc_card
>
> I was able to successfully compile and generate .tpr file to do the pull
> simulations.
>
> 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.
>
>
> Thanks,
> sxn
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>