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

[Justin Lemkul]

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

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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
http://mackerell.umaryland.edu/~jalemkul

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