On 12/9/15 11:53 AM, Nikhil Maroli wrote:
System contains around 500 amino acid resides all settings are used as default one in protein-ligand simulations 100ns and 2fs time step
Tells us nothing. How many atoms? What is the actual save frequency (nstxtcout or nstxout-compressed) and content of xtcgrps/compress-x-grps?
running on GPU but im getting results for everything from zero 100ns i hope it is fine and no need to bother about size
Well, this is what gmx check is for. -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.
