Hi,
(Hope I'm writing to the right mailing list this time, apologies!)
I am trying to run cg_inverse, following very much the tutorials (even
if on my own water trajectories). The command line is simply:
csg_inverse --options ./settings.xml
I noticed that csg_inverse however seems to ignore the changes I did to
the settings.xml from the tutorial zips, namely:
- it ignores the changed <target> xvg filename (I wanted simply rdf.xvg
instead of rdf_CG_CG_aim.xvg, but keeps ignoring it)
- most importantly, it ignores the <grompp.bin> I gave to it. I added:
<gromacs>
<grompp.bin>grompp_d</grompp.bin>
<mdrun.command>mpirun mdrun_d</mdrun.command>
(I took the xml tags from page 46 of the manual)
but it still complains it can't find grompp:
Running subscript 'run_gromacs.sh '(from tags run gromacs)
####################################################
# #
# ERROR: #
# run_gromacs.sh: grompp binary 'grompp' not found #
# #
####################################################
How can I troubleshoot this?
thanks,
Massimo
--
Massimo Sandal, Ph.D.
http://devicerandom.org
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