On 10/6/16 3:52 AM, YanhuaOuyang wrote:
Hi, I want to perform a MD of an IDP, whose temperature is set to 380K. As we know, the MD is equilibrated firstly at NVT, then at NPT ensemble and production MD at NPT ensemble normally. Does someone know whether the 380K-MD can only perform at NVT ensemble since the temperature(380K) is a high temperature? Should I run the MD(380K) at NPT ensemble or at NPT ensemble?
380 K is not very high. What you choose to do needs to be based on whatever real-world conditions you want to model.
-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.
