[gmx-users] -vsite and protein-ligand simulations

Justin Lemkul 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.
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


More information about the gromacs.org_gmx-users mailing list