[gmx-users] x2top & GMXLIB

[Christopher Stiles]

Tsjerk,
	I did try and put the export command into the profile before,
apparently I made a typo. It works in all directories now, after putting in
the export command properly. It does seem weird that I would have this
problem in the first place... but I guess it must be weirdness with my box.

Thank you for all your help!

~Christopher Stiles
College of Nanoscale Science and Engineering (CNSE)
State University of New York, Albany, New York 12203, USA

>-----Original Message-----
>From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org]
>On Behalf Of Tsjerk Wassenaar
>Sent: Wednesday, August 01, 2007 3:10 AM
>To: Discussion list for GROMACS users
>Subject: Re: [gmx-users] x2top & GMXLIB
>
>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
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