2012/8/7 ms <[email protected]>:
> 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)
I cannot reproduce this. The target is resampled at the beginning of
every iteration step, hence changing the target on-the-fly does not
work.
Can you provide some more details?
Have a look in inverse.log and search for "Running subscript
'resample_target.sh"
>
> - 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>
Well it should be:
<gromacs>
<grompp>
<bin>grompp_d</bin>
</grompp>
<mdrun>
<command>mpirun mdrun_d</command>
</mdrun>
The "."s in the manual are because latex does not support this deep
itemize environments.
We should add a comment about that!
Christoph
>
> (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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--
Christoph Junghans
Web: http://www.compphys.de
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