[gmx-users] Basic question about command line

[shubhadip das]

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On Tue, 14 Apr 2020, 6:33 pm Justin Lemkul, <jalemkul at vt.edu> wrote:

>
>
> On 4/13/20 10:03 PM, Mohammad Madani wrote:
> > Dear all
> > Hi,
> > I have a basic question about the using the gromacs.
> > I want to use gmx cluster for clustering. I use the cluster hpc.
> > When I run the this command:
> > gmx cluster -f *.trr -s *.gro -g *.log -clid *.xvg
> > I receive the error that I should select the group for least rmsd.
> > Could you please help me how can I add this part to the command line?
> > Can I do this??
>
> 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
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