On 1/25/14, 11:43 AM, Andres Ortega wrote:
Hi, Dear Gromacs Users I have a little doubt, is about opls parameters here http://virtualchemistry.org/gmld.php there are some opls topologies, and when i checked it there is a oplsff.itp, with some interaction added and check Gromacs 4.6.5 and there are not included, it is necessary to add this interaction ¿?,
If an .itp file is provided that has those extra parameters, you just #include the .itp file - that's what they're for.
-Justin -- ================================================== Justin A. Lemkul, Ph.D. Postdoctoral Fellow Department of Pharmaceutical Sciences School of Pharmacy Health Sciences Facility II, Room 601 University of Maryland, Baltimore 20 Penn St. Baltimore, MD 21201 [email protected] | (410) 706-7441 ================================================== -- 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].
