[gmx-users] Question on running gmx trjconv without 2 prompts

[Justin Lemkul]

On 4/16/20 8:12 PM, Lei Qian wrote:
> Dear users,
>
> Could I ask: how to run gmx trjconv without 2 prompts?
> I select 'Protein' to center, and 'System' to output.
>
> I put indexes of 'Protein' and 'System' into 1 .ndx file, add -n
> Protein_System.ndx to gmx trjconv command, however, Gromacs cannot do the
> selection automatically and asked me to choose from 'Protein' or 'System'.

http://manual.gromacs.org/documentation/5.1/onlinehelp/selections.html
http://www.gromacs.org/Documentation/How-tos/Using_Commands_in_Scripts

-Justin

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Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
Lab: 303 Engel Hall

Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129
http://www.thelemkullab.com

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