[gmx-users] -vsite and protein-ligand simulations
jalemkul at vt.edu
Fri Dec 20 20:26:42 CET 2013
On 12/20/13 12:24 PM, unitALX wrote:
> Hello again!
> Another question about -vsite:
> does *-vsite aromatics * also include the hydrogens that could be
> virtualized by *-vsite hydrogens*? Or should I say *-vsite hydrogens
> aromatics* to virtualize both?
-vsite hydrogens should also encompass aromatics, but -vsite aromatics will not
convert all hydrogens. The -vsite option only takes one string. Of course, one
could execute the commands and have a definitive answer in seconds ;)
Justin A. Lemkul, Ph.D.
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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