[gmx-users] (no subject)
jalemkul at vt.edu
Mon Jul 13 13:41:49 CEST 2015
On 7/13/15 3:27 AM, Andrew Bostick wrote:
> Dear Mark and Justin
> I read Atila question in mailing list.
> If I use ATB (http://compbio.biosci.uq.edu.au/atb/) for ligand topology
> preparation, should I modify and correct the charges like the PRODRG
Never blindly trust a black box. The quality of ATB topologies is vastly better
than PRODRG, but it still makes mistakes sometimes.
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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