NAME¶
csg_call update ibi_pot - Part of the VOTCA package
SYNOPSIS¶
csg_call update ibi_pot [OPTIONS]
csg_call update ibi_pot [–help]
Usage: csg_call [OPTIONS] update ibi_pot target_rdf new_rdf cur_pot outfile kBT
DESCRIPTION¶
This script calcs dU out of two rdfs with the rules of inverse boltzmann
In addition, it does some magic tricks: - do not update if one of the two rdf is undefined