Stephen P. Molnar wrote:
David van der Spoel wrote:
Stephen P. Molnar wrote:
I have just downloaded and installed 4.0.3. I received neither
warning nor error during the process. However when I attempt to run
the gmxdemo I get:
Fatal error:
Library file F.dat not found in current dir nor in default directories
each successive step in demo gets a corresponding error message. Yet
the 'missing' files, e.g. FF.dat are in
/sdb5/Applications/gromacs/share/gromacs/top
Here is what I put in my .bashrc file:
##########################################################
# This is the real configuration part. We save the Gromacs
# things in separate vars, so we can remove them later.
# If you move gromacs, change the next four line.
##########################################################
GMXBIN=/sdb5/Applications/gromacs/bin
GMXLDLIB=/sdb5/Applications/gromacs/lib
GMXMAN=/sdb5/Applications/gromacs/share/man
GMXDATA=/sdb5/Applications/gromacs/share
# NB: The variables already begin with ':' now, or are empty
LD_LIBRARY_PATH=${GMXLDLIB}${LD_LIBRARY_PATH}
PATH=${GMXBIN}${PATH}
MANPATH=${GMXMAN}${MANPATH}
Try:
. /sdb5/Applications/gromacs/bin/GMXRC
# export should be separate, so /bin/sh understands it
export GMXBIN GMXLDLIB GMXMAN GMXDATA LD_LIBRARY_PATH PATH MANPATH
Obviously I've installed gromacs in a non-default location. What
modifications should I make, I presume to .cashrc, so that the
necessary files will be found?
Thanks in advance.
--
Stephen P. Molnar, Ph.D. Life is a fuzzy set
Foundation for Chemistry Stochastic and multivariate
http://www.geocities.com/FoundationForChemistry
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Thanks for the suggestion. Here is the result:
computat...@abnormal:/sdb5/Applications/gromacs/share/gromacs/tutor/gmxdemo>
/sdb5/Applications/gromacs/bin/GMXRC
/sdb5/Applications/gromacs/bin/GMXRC: line 35: return: can only `return'
from a function or sourced script
/sdb5/Applications/gromacs/bin/GMXRC: line 44: CSH:: command not found
/sdb5/Applications/gromacs/bin/GMXRC.csh: line 8: syntax error near
unexpected token `setenv'
/sdb5/Applications/gromacs/bin/GMXRC.csh: line 8: `if (!
$?LD_LIBRARY_PATH) setenv LD_LIBRARY_PATH ""'
computat...@abnormal:/sdb5/Applications/gromacs/share/gromacs/tutor/gmxdemo>
You forgot the leading period ( . )
--
David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
sp...@xray.bmc.uu.se sp...@gromacs.org http://folding.bmc.uu.se
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