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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