[gmx-users] submitting gmx cluster
ckutzne at gwdg.de
Fri Jul 31 11:13:56 CEST 2015
> On 31 Jul 2015, at 10:52, Lábas Anikó <labasaniko at gmail.com> wrote:
> Dear Gromacs Users,
> I would like to submit my 'gmx cluster' job, but I don't know how can I
> define in my command line the following two options, which normally appear
> on the screen when I run gmx cluster on my head machine:
> 1. "Select group for least squares fit and RMSD calculation"
> 2. "Select group for output"
> Can You tell me any suggestions?
You can pipe in your selections using echo in bash:
echo “0” | gmx something …
The above one would simply pass “0” to gmx something.
For multiple choices including returns you can do something like
echo “0\n 14\n” | gmx …
This would select 0 and 14, followed by a return “\n”.
> Thank You in advance!
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Dr. Carsten Kutzner
Max Planck Institute for Biophysical Chemistry
Theoretical and Computational Biophysics
Am Fassberg 11, 37077 Goettingen, Germany
Tel. +49-551-2012313, Fax: +49-551-2012302
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