[gmx-users] using the correct .rtp files
barrett at biop.ox.ac.uk
Thu Jun 19 17:45:01 CEST 2003
What do you make of the experience I described in the background that
shows the GMXDATA variable does not seem to work.
>setenv GMXDATA directory_name
>where directory_name = old /share directory from previous gmx installation.
>David Bostick Office: 262 Venable Hall
>Dept. of Physics and Astronomy Phone: (919)962-0165
>Program in Molecular and Cellular Biophysics
>CB #3255 Phillips Hall dbostick at physics.unc.edu
>Chapel Hill, NC 27599 http://www.unc.edu/~dbostick
>On Thu, 19 Jun 2003, Paul Barrett wrote:
>> What is the (environment?) variable I need to change to get a new
>> installation of GROMACS to use the /top files from a previous
>> installation. (I may not edit the /top files from the new
>> i.e. How do I redirect GROMACS to look in my old /top directory for .rtp
>> I have been using GROMACS for a while successfully.
>> I now want to run a version of GROMACS owned by another group. By
>> sourcing the appropriate GMXRC my machine correctly runs using the new
>> copy of the program
>> However I want to continue to use the old files from /top , for example
>> ffGMX43a1.rtp which I have edited.
>> I thought it would be a case of setenv $GMXDATA to the directory that
>> contains /top, however this does not work: e.g. pdb2gmx continues to
>> refer to the /top files in the new installation.
>> Indeed if I change $GMXDATA to somewhere altogether wrong pdb2gmx
>> continues to use the /top from the new installation.
>> I have got it to work by copying the .rtp (etc) files in to the
>> directory where I am running pdb2gmx but this is not an acceptable long
>> term solution for me.
>> How do I redirect GROMACS to look in my old /top directory?
>> many thanks
>> Paul Barrett
>> University of Oxford
>> gmx-users mailing list
>> gmx-users at gromacs.org
>> Please don't post (un)subscribe requests to the list. Use the
>> www interface or send it to gmx-users-request at gromacs.org.
>gmx-users mailing list
>gmx-users at gromacs.org
>Please don't post (un)subscribe requests to the list. Use the
>www interface or send it to gmx-users-request at gromacs.org.
>Return-Path: <gmx-users-admin at gromacs.org>
>Received: by biop.ox.ac.uk (MX V4.2 AXP) with SITE; Thu, 19 Jun 2003 16:41:03
>Received: from oxmail.ox.ac.uk by nutmeg.biop.ox.ac.uk (MX V4.2 AXP) with SMTP;
> Thu, 19 Jun 2003 16:41:02 +0100
>Received: from hawk.theophys.kth.se ([18.104.22.168]) by oxmail.ox.ac.uk with
> smtp (Exim 4.14) id 19T1X4-0007EB-4j for barrett at biop.ox.ac.uk; Thu,
> 19 Jun 2003 16:41:02 +0100
>Received: (qmail 17285 invoked from network); 19 Jun 2003 15:41:03 -0000
>Received: from localhost (HELO hawk.theophys.kth.se) (127.0.0.1) by 0 with
> SMTP; 19 Jun 2003 15:41:03 -0000
>Received: (qmail 17250 invoked from network); 19 Jun 2003 15:40:28 -0000
>Received: from phobos.physics.unc.edu (22.214.171.124) by 0 with SMTP; 19 Jun 2003
> 15:40:28 -0000
>Received: from prometheus.physics.unc.edu (prometheus.physics.unc.edu
> [126.96.36.199]) by phobos.physics.unc.edu (8.12.3/8.12.3) with SMTP id
> h5JFcUoE000477 for <gmx-users at gromacs.org>; Thu, 19 Jun 2003 11:40:05
> -0400 (EDT)
>Received: from tiberius.physics.unc.edu ([188.8.131.52]) by
> prometheus.physics.unc.edu (SAVSMTP 184.108.40.206) with SMTP id
> M2003061911400420427 for <gmx-users at gromacs.org>; Thu, 19 Jun 2003
> 11:40:04 -0400
>Message-ID: <Pine.GSO.4.33.0306191138330.17972-100000 at tiberius.physics.unc.edu>
More information about the gromacs.org_gmx-users