[gmx-users] submitting gmx cluster

[Kutzner, Carsten]

Hi Aniko,

> 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”.

Carsten


> 
> Thank You in advance!
> 
> Aniko
> -- 
> Gromacs Users mailing list
> 
> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
> 
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> 
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-request at gromacs.org.

--
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
http://www.mpibpc.mpg.de/grubmueller/kutzner
http://www.mpibpc.mpg.de/grubmueller/sppexa