[gmx-users] Force field selection for free Bicarbonate molecules in solution

Justin Lemkul jalemkul at vt.edu
Fri Sep 4 15:11:20 CEST 2015

On 9/4/15 9:07 AM, Faulkner, Matthew wrote:
> Thank you Justin,
> Do you know a suitable force field to use for a topolgy from PRODRG? I am aware that the topology from PRODRG may now be of the best quality but I want to run a short MDS as proof of concept first to see if the events I am interested in occur in a  reasonable timeframe.

GROMOS.  Be sure to fix the charges that PRODRG gives you, otherwise any 
simulation you run will have lots of artificial behavior.



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

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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