[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

-- 
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Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
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University of Maryland, Baltimore
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jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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