On 3/22/15 12:37 PM, Priya Das wrote:
Dear all, I tried to generate parameters for ligand. I am not well in analyzing the penalty. Seeking advices if i need to further refine the parameters of the attached .str file to reduce the penalty.
The list doesn't accept attachments (if I had a nickel for every time I've said that...)
Penalties are described in the ParamChem FAQ, along with a link to the CGenFF tutorial and paper. That's where you need to get your information.
https://cgenff.paramchem.org/commonFiles/faq.php#validopt -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 [email protected] | (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 [email protected].
