[gmx-users] create custom position restraints for martini ff

Justin Lemkul jalemkul at vt.edu
Sun Aug 30 20:06:46 CEST 2015

On 8/30/15 1:59 PM, khada at web.de wrote:
> Hi,
> I want to run a position restraint equibrilation of lipids (and also proteins in
> another simulation). Im using the martini ff, so pdb2gmx is no option of
> generating the necessary .itp . Genrestr just creates restraints for one
> molecule right, so its no option either. How can I manage that?

I don't see why genrestr isn't an option.  It only works on one molecule at a 
time, but since restraints are (by definition) specific to one [moleculetype] 
then that syncs up nicely, by design.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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