[gmx-users] md-vv integrator on gromacs 4.5.5

[Yao Li]

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 <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
> 
> -- 
> ==================================================
> 
> 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
> 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-request at gromacs.org.