Thank you for your suggestion. I checked the release notes and saw the bug reported in gromacs 4.6.
Thanks again, Yao > 在 2016年5月13日，17:51，Justin Lemkul <jalem...@vt.edu> 写道： > > > >> On 5/13/16 5:49 PM, LiYao wrote: >> Hi gromacs users, >> >> I tried to run md-vv along with nose-hoover thermostat on gromaces 4.5.5 but >> it resulted in a temperature 300 K higher than the reference temperature. >> However, I run the same simulation on gromacs 4.6.5 and it worked well. Has >> anyone encountered the same problem? Can I still incorporate nose-hoover >> with md-vv integrator on 4.5.5? > > Probably a bug that has long since been fixed. This is a hazard of trying to > use deprecated software :) Upgrade and you should be fine. > > -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. -- 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.
