[gmx-users] Restart to continue a free energy calculations

[Justin Lemkul]

On 6/20/16 9:40 AM, Alexander Alexander wrote:
> Dear gromacs user,
>
> My binding free energy calculation crashed while it was in the middle of
> the one of the lambda_state because of the time limit, I was wondering if
> it is possible to restart a crashed free energy calculation to continue
> around crashed pont without loosing accuracy and information?
>
> Or is it possible to extend a successfully compleated free energy
> calculation for the longer time?
>

Should be.  Are you encountering any sort of problem, or is this all hypothetical?

> I know that both of mentioned case are simply doable in a normal MD job.
>
> Concerning to the precision of the new geromacs versions(e.g version 5.1.2)
> , could you please confirm me that the Single, Mixed and double precision
> are available or it is just Mixed and double precision?
>

GROMACS has been only mixed or double for many, many years.  The colloquial use 
of "single" precision is explained in the manual.

-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

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