dear justin Thank you sincerely for your good advice Good luck
On Wednesday, July 16, 2014 8:18 PM, Justin Lemkul <jalem...@vt.edu> wrote: On 7/16/14, 11:18 AM, Mahboobeh Eslami wrote: > Dear Gromacs experts > i simulated protein ligand complex by gromacs 4.6.3 > I get following results for pressure in npt equilibration step: > > > Energy Average Err.Est. RMSD Tot-Drift > ------------------------------------------------------------------------------- > Pressure 1.58469 0.47 77.8738 2.403 (bar) > > > but in production MD, i get following result > > > > Energy Average Err.Est. RMSD Tot-Drift > ------------------------------------------------------------------------------- > Pressure 0.648902 0.13 70.6382 0.354397 (bar) > > > > are the average values of the pressure reasonable. I'm confused. Please help > me. Yes. See http://www.gromacs.org/Documentation/Terminology/Pressure and the million or so previous posts on this same topic. -Justin -- ================================================== Justin A. Lemkul, Ph.D. Ruth L. Kirschstein NRSA Postdoctoral Fellow Department of Pharmaceutical Sciences School of Pharmacy Health Sciences Facility II, Room 601 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.
