2015-10-21 6:23 GMT-06:00 marco bernabei <[email protected]>: > Dear all, > I have a problem csg_call convert_potential gromacs. > I still do not understand what is missing in my .xml file > I am using the one from the manual > <cg> > <inverse> > <gromacs> > <pot_max>1e8</pot_max> > <table_end>4.6</table_end> > <table_bins>0.002</table_bins> > </gromacs> > </inverse> > </cg> > with the following command line > csg_call --options table.xml --ia-type non-bonded convert_potential > gromacs pot_resampled.xvg pot_table.xvg > > I got the error > csg_get_property: Could not find csg_property That just means the csg_property executable is not in your path!
> > However If omit the --options and use XVG instead of gromacs I got the table > in the xvg Gromacs format. > csg_call --ia-type non-bonded convert_potential XVG pot_resampled.xvg > pot_table.xvg > > Could you please explain what is happening? I am not sure, which VOTCA version you are running, but if I run that command in votca-csg-1.3_rc1, I get the following error ERROR: source_wrapper: Could not get any script from tags 'convert_potential' 'XVG' Which is expected as there is no 'convert_potential' 'XVG' script coming with the standard version of votca. Christoph > Thank you very much! > All the best > Marco > > -- > You received this message because you are subscribed to the Google Groups > "votca" group. > To unsubscribe from this group and stop receiving emails from it, send an > email to [email protected]. > To post to this group, send email to [email protected]. > Visit this group at http://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To post to this group, send email to [email protected]. Visit this group at http://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
