On 3/18/17 9:00 PM, Mishelle Oña wrote:
Hello! I have a question about pressure in EM simulation. I am using Steepest descent method in a water polymer system. My pressure gets this value: Energy Average Err.Est. RMSD Tot-Drift ------------------------------------------------------------------------------- Pressure -2843.38 65 162.655 -446.059 (bar) The pressure value is very weird. Is this normal? or I am doing something wrong?
There's no barostat or velocities during EM so the value you see has no real significance.
-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.
