[gmx-users] (no subject)

Justin Lemkul 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
> server?

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


More information about the gromacs.org_gmx-users mailing list