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

Justin Lemkul jalemkul at vt.edu
Sun Aug 30 22:57:13 CEST 2015

On 8/30/15 2:11 PM, khada at web.de wrote:
> Hey Justin,
> I really dont know what you mean ^^ Could you probably explain it on an example?

Explain in a bit more detail exactly what you need to do and I can give you a 
better example, but it's straightforward, e.g. for a protein:

gmx genrestr -f file_with_only_protein.pdb -o posre_protein.itp

gmx genrestr -f file_with_only_one_lipid_molecule.pdb -o posre_lipid.itp



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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