[gmx-users] how to build topology

Justin Lemkul 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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