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
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?
Thank you very much!
All the best
Marco
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