[gmx-users] Gromacs and graphene sheets

[Justin Lemkul]

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

-- 
==================================================

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

==================================================