[gmx-users] gmx density scripting?

[Justin Lemkul]

On 3/10/17 12:08 PM, Dayhoff, Guy wrote:
> Is there a simple way to script the gmx density tool as to
> circumvent the need to manually select the groups from
> within the program? i.e. is there a way to specify the groups
> during the command call such as:
>
> gmx density -f traj.xtc -s input.tpr -ng 2 -grps 5,8
>
> where -grps lets me tell it what groups to select for. Or would
> I need to modify the code myself to achieve this?
>

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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