[gmx-users] use script/command to provide interactive options

[Justin Lemkul]

On 4/22/17 2:22 PM, abhisek Mondal wrote:
> Hi,
>
> I'm trying to perform this following operation with gromacs:
> trjconv_mpi -s pull.tpr -f traj.xtc -o confout.gro -sep
> and I want to supply the upcoming prompt of this above command as 0 (zero).
>
> Can you please tell me how can I run it in a batch/non-interactively ?
> I found that g_rms got -flags option but it is not working in trjconv.
>

I seem to post this link weekly or more often:

http://www.gromacs.org/Documentation/How-tos/Using_Commands_in_Scripts

It's the first result in Google for a variety of phrases :)

-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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