[gmx-users] Extending job error

[Justin Lemkul]

On 1/19/16 12:04 AM, Abid Channa wrote:
> Hi gromacs users,
> I am running 50 ns seconds MD  job in 5 differents parts like wise 10, 10 ns. How can I set enviroment or command through which I can run in single command. I have used gmx convert-tpr command but it requires extend command after every 10 ns time. Is there any option in gromacs that I can run 50 ns job which creates diferent trajectories after every 10, 10 ns run in single command.

No, but you can do this is in a simple bash loop, to execute calls to gmx 
convert-tpr and mdrun after generating the first .tpr file via grompp.

-Justin

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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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