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

[Lei Qian]

Thank you Dr. Lemkul, these two websites are very helpful. Thanks!

On Thu, Apr 16, 2020 at 8:17 PM Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> 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
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> jalemkul at vt.edu | (540) 231-3129
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>
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