[gmx-users] scripting question
devicerandom at gmail.com
Mon Jul 19 01:05:55 CEST 2010
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.
On 16/07/10 12:03, Hassan Shallal wrote:
> Thanks alot Rui for the hint
> From: gmx-users-bounces at gromacs.org 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
> Webmail ESTG de Leiria (http://webmail.estg.ipleiria.pt<http://webmail.estg.ipleiria.pt/> )
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