[gmx-users] scripting question

J. Rui Rodrigues joaquim.rodrigues at estg.ipleiria.pt
Fri Jul 16 12:26:14 CEST 2010

google: for loop bash

On Fri, 16 Jul 2010 02:57:12 -0700, Hassan Shallal wrote
> Dear Gromacs users,
> This question is much more of a unix/linux scripting issue. Let's say I have 
> 10 pdb files named mt_1.pdb, mt_2.pdb, .....mt_10.pdb. If I need to energy 
> minimize the 10 pdb files using the same em.mdp and the same mt.top file, how 
> can I create a script for minimizing the 10 files without me specifying each 
> file for grommp and mdrun on an individual basis, for 10 files it could be 
> fine, but for more files like 100 or 200, this is quite time consuming and 
> liable for errors?
> Any help of hint is very appreciated
> Hassan

Webmail ESTG de Leiria (http://webmail.estg.ipleiria.pt)

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