Hi Everybody
I am trying to create a tabulated interaction in Espresso from IBI
potential created with Gromacs,
to this I derive the potential with csg_resample --derivative, and
try to couple the potential and his derivative
with table_to_tab.pl script, but an error arise.
It seems that is necesary to give a xml file, mapping or settings ?
The command said that 3 arguments are needed potential derivative and output
Could someone guide me.
Many thanks, with my Best Regards
Marc
> ./table_to_tab.pl A-A.pot.cur A-A.pot.der AA.tab
> csg_get_property: ENV{'CSGXMLFILE'} was undefined
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