[gmx-users] Gromacs and graphene sheets

Justin Lemkul jalemkul at vt.edu
Wed Jul 16 16:32:18 CEST 2014

On 7/16/14, 10:27 AM, Timothy Click wrote:
> My exact command was
> g_x2top -f gra.gro -o gra.top -name GRA -nexcl 3 -ff charmm36 -kb 255224 -kt 334.72 -kp 12.9704

Use -alldih.  It's off by default, but should almost certainly be used for 
systems like this.



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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