[gmx-users] md-vv integrator on gromacs 4.5.5
yaoli at andrew.cmu.edu
Sat May 14 04:58:06 CEST 2016
Thank you for your suggestion. I checked the release notes and saw the bug reported in gromacs 4.6.
> 在 2016年5月13日，17:51，Justin Lemkul <jalemkul at 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 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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