On 7/2/15 7:16 AM, Timofey Tyugashev wrote:
I have parameters for 8-oxoguanine in FRCMOD and PREP files. Adding information from .prep file to dna.rtp an creating a modified entry in dna.hdb is simple enough. However I'm stuck now translating bond and angle data from .frcmod to .itp file, as its notation system is very different and its GROMACS manual section (5.3.3) lacks any substantial description of its formatting.
AMBER format: http://ambermd.org/formats.html#parm.dat
Is there any scripts or howtos for this, or at least a more detailed description for ffbonded.itp?
See the comments in the file itself and the GROMACS manual. This is just a matter of unit conversion.
-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.
