[gmx-users] Problem in Running GROMACS from a different location

Mr.Sridhar sridhar at www.cdfd.org.in
Thu Nov 13 05:20:01 CET 2003


Dear GMX users,

I have some trouble running gromacs.
Gromacs was originally compiled in one of the users directory
(TOPOLOGY: /home/bioinfo/jithesh/GROMACS/share/gromacs/top
BINARIES: /home/bioinfo/jithesh/GROMACS/powerpc-ibm-aix5.1.0.0/power4/bin).
I have copied the executables and topology directories to my local
directory (TOPOLOGY: /home/others/SRIDHAR/GROMACS/share/gromacs/top and
BINARIES: /home/others/SRIDHAR/GROMACS/powerpc-ibm-aix5.1.0.0/power4/bin
).
And I changed the paths in GMXRC,GMXRC.csh,GMXRC.bash files to point to
my directories.
And when I run grompp it gave error trying to find topology files
in the original users directory.

The log message is............

----------------------------------------------------------------
Back Off! I just backed up mdout.mdp to ./#mdout.mdp.3#
Warning: as of GMX v 2.0 unit of compressibility is truly 1/bar
checking input for internal consistency...
/home/bioinfo/jithesh/GROMACS/share/gromacs/top: The file access
permissions do not allow the specified action.
1cyp_WT.top:11:23: ffG43a1.itp: A file or directory in the path name does
not exist.
1cyp_WT.top:12:20: ions.itp: A file or directory in the path name does not
exist.
1cyp_WT.top:30484:21: posre.itp: A file or directory in the path name does
not exist.
1cyp_WT.top:30491:19: spc.itp: A file or directory in the path name does
not exist.
Cleaning up temporary file grompp3KsZEa
Fatal error: Invalid order for directive moleculetype, file
""1cyp_WT.top"", line 14
-----------------------------------------------------------------

Is there any way to make the programs run without having to recompile my
self from the source code.




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