[gmx-users] md-vv integrator on gromacs 4.5.5
jalemkul at vt.edu
Fri May 13 23:51:31 CEST 2016
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 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
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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