[gmx-users] x2top & GMXLIB

[Tsjerk Wassenaar]

Hi Christopher,

Notwithstanding the fact that this seems an inappropriate (weird)
error, did you try to

setenv GMXLIB /usr/local/gromacs/share/gromacs/top
(or under bash: export GMXLIB=/usr/local/gromacs/share/gromacs/top)

and had proper results running x2top?
The PATH only has to do with the binaries and is not searched for
library files. If all else fails, you might want to copy the file
FF.dat to the working directory.

Hope it helps,

Tsjerk


On 7/31/07, Christopher Stiles <CS145331 at albany.edu> wrote:
>
>
>
>
> I have been having an odd problem that I can not seem to figure out…
>
> When running x2top in a folder within a folder in my home dir it works fine
> but when I go one folder deeper its gives the following error:
>
> ##################################
>
> Program x2top, VERSION 3.3.1
>
> Source code file: futil.c, line: 537
>
>
>
> Fatal error:
>
> Library file FF.dat not found in current dir nor in default directories.
>
> (You can set the directories to search with the GMXLIB path variable)
>
> ##################################
>
> When it works one dir in it tells me it finds that file in the following
> location:
>
> Opening library file
> /usr/local/gromacs/share/gromacs/top/FF.dat
>
>
>
> To make this a little clearer when I run it in:
>
> /summer07/SWNT_6_6_144/                 ***it runs
>
> /summer07/SWNT_6_6_144/test            ***it gives that
> fatal error
>
> ***each of these folders are in my home dir
>
>
>
> NOTE I use the bash shell and I have the following line in my ".profile"
> file:
>
> export PATH=/usr/local/gromacs/bin:$PATH
>
>
>
> am I missing something? Or is it just something funny thing with the app?
>
>
>
> Thank you,
>
> ~Christopher Stiles
>
> College of Nanoscale Science and Engineering (CNSE)
>
> State University of New York, Albany, New York 12203, USA
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-- 
Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623