[gmx-users] Graphene topology file
jalemkul at vt.edu
Thu Jul 3 12:42:00 CEST 2014
On 7/3/14, 12:48 AM, #SUKRITI GUPTA# wrote:
> Dear Justin,
> Thanks for the reply but I am writing the .n2t file still getting the error that "Could not find force field 'graphite_oplsaa' in current directory, install tree or GMXDATA path". What should I do? Moreover i don't think that n2t file tells program to use graphite_oplsaa force field.
Well, as noted before, the tutorial there relies on a very old setup, so you
shouldn't be following it exactly. The better approach is to:
1. Make a copy of the oplsaa.ff force field into your working directory
2. Modify its contents as needed to introduce any new atom types and bonded
3. Write the .n2t file within that directory and make use of that one rather
than any included in the force fields in $GMXLIB
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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