Thank you very much Justin for your helpful answer. On Thursday, March 31, 2016 3:40 PM, Justin Lemkul <jalem...@vt.edu> wrote:
On 3/31/16 12:19 AM, mohammad r wrote: > Thank you Justin, I want to do QM calculationbefore running equilibration > then run the MD simulation by GROMACS. Do you knowwhich software is > appropriate and compatible with GROMACS that after QM calculation I can run > the rest of simulation? Again, for a pure QM calculation (geometry optimization, I presume) there is no interaction with GROMACS or any other software. You do your optimization, output the coordinates, and then move on. If I'm missing some critical detail, please describe exactly what you want to do. -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.