I would highly recommend you to learn some language like Python or Ruby
and use it for this kind of stuff. More flexible and more maintainable
than shell scripting, and not harder.
cheers,
m.
On 16/07/10 12:03, Hassan Shallal wrote:
Thanks alot Rui for the hint
________________________________
From: [email protected] on behalf of J. Rui Rodrigues
Sent: Fri 7/16/2010 3:26 AM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] scripting question
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<http://webmail.estg.ipleiria.pt/> )
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