[gmx-users] GROMACS Scripting to write .xvg files

[Justin Lemkul]

On 9/28/16 5:59 PM, Subhamoy Mahajan wrote:
> How do I pass an argument to "gmx energy -f em.edr -o potential.xvg". When
> we run it normally we are prompted to enter a number denoting the Potential
> Energy, but how do I pass that number when I am writing a shell script.
>

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

-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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