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 -- ================================================== 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 jalem...@outerbanks.umaryland.edu | (410) 706-7441 http://mackerell.umaryland.edu/~jalemkul ================================================== -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
