[gmx-users] Re: Restarting a simulation after replacing an empty md.trr file

[Justin Lemkul]

On 11/12/13 11:10 AM, arunjones wrote:
> Hello Sir,
> Thanks for the reply.
> now is it fine if i use 100 threads in my restart.
> is there any impact on the over all simulation?
>

Only if that is the number of threads originally used in the run.  If not, there 
will be a mismatch between the DD grid setup, the .cpt file will complain, and 
the run will fail.  Rule of thumb: don't change settings or alter files mid-run ;)

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441

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