On 6/19/17 8:55 AM, Mohammad fat habadi wrote:
DEAR Users I have a RNA that has phosphate(P,OP,OP2,OP3) on 5’. IN RNA and DNA, 3’ has phosphate and 5‘ doesn’t it and for this all Force fields don’t know phosphate atoms on 5’ of RNA. pdb2gmx make an error. IF I delete 5’ phosphate atoms, I don’t have any problems. How can I solve this problem without deleting 5’ phosphate.
To keep the phosphate, you need to add a suitable rna.n.tdb entry in whatever force field you're using. Most force fields may not support this. CHARMM does, but it's not implemented in the GROMACS port. You can get the parameters from the CHARMM force field files - look in top_all36_na.rtf (PRES 5PHO).
http://mackerell.umaryland.edu/charmm_ff.shtml#charmm -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.
