On 4/25/14, 2:36 AM, Mahboobeh Eslami wrote:
hi GMX users please help me i want to simulate protein-ligand complex by gromacs4.6.5 when i repeat NPT simulation stage many times, simulation results are very different for the pressure average.I sincerely thank you for your guidance
Pressure is probably the most ill-defined quantity in MD simulations. It can fluctuate dramatically. Without the actual numbers, it's hard to comment, but issues related to pressure have been discussed extensively over the list in the past and there is useful information in http://www.gromacs.org/Documentation/Terminology/Pressure.
-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.
