On 7/3/15 11:10 AM, anu chandra wrote:
Dear Gromacs users, I am trying to generate topology for a membrane protein, which is capped with acetyl and methyl amide group, using Charmm36 force field in Gromacs. Unfortunately, the acetyl (ACE) group is seems to be missing in the Gromacs Charmm36 force field. Can anybody suggest me a way to add acetyl group with Charmm36 force field?
The ACE capping group is present in the force field .rtp, so it's not missing. If it's not in your coordinate file, then you need to build it with some external software. The GROMACS website has some suggestions for that.
-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.
