[gmx-users] Script for Gromacs - RunGMX 3.2

Jones de Andrade johannesrs at gmail.com
Fri Jul 28 18:17:21 CEST 2006

Hi all.

Well, I've been working in this for some time now, and it now seems to be a
stable and clean and also "good looking" version.

Since I think I'm not the only one that, instead of making one long
simulation, prefers to make some or many simulations one after the other,
this might be of use.

I'm not posting it yet on the ontributions because I wanted to know, first,
if it is really usefull for smeone else, and second, if there is any
suggestion that can be already proposed for this script.

What does it do: theoretically with no bugs, it permits you to enqueue a lot
(from 001 to 998) simulations to be performed in series by gromacs. Number
the different files in sequential numbering, and also compacts all them for

Command line Sintax: rungmx <base_name> [first_file_number]
[last_file_number] [nice]

<base-name>: base name used in the files. like "simulation1.005.mdp", base
name is "simulation1" (Needed)
[first_file_number]: first simulation numer. In "simulation1.005.mdp", the
simulation number is 5. If not provided, script sets it to 1.
[last_file_number]: Same as [first_file_number].
[nice]: self-explanatoy! :P If not provided, script sets it to 7.

If people likes it, or not, or have any comments or suggestions, please
feedback me.

Moreover, I'm working on a "rerun" version of this script.

Thanks to you all,

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