[gmx-users] scripting question

Hassan Shallal hshallal at PACIFIC.EDU
Fri Jul 16 13:03:47 CEST 2010

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
> Hassan

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

gmx-users mailing list    gmx-users at gromacs.org
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-request at gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php

-------------- next part --------------
A non-text attachment was scrubbed...
Name: winmail.dat
Type: application/ms-tnef
Size: 4515 bytes
Desc: not available
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20100716/12edc3e8/attachment.bin>

More information about the gromacs.org_gmx-users mailing list