[gmx-users] how to build topology
jalemkul at vt.edu
Wed Oct 15 22:46:36 CEST 2014
On 10/15/14 4:40 PM, Victor Rosas Garcia wrote:
> darn it! I was hoping the answer would be different. :(
> Perhaps I can take the topology from acpype and tweak the atomtypes by
> hand. Are there any caveats or potential traps in doing this?
The authors provide the entire Gromacs-compatible force field for download in
the supporting information. You shouldn't have to do anything.
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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