NAME¶
csg_call dist invert - Part of the VOTCA package
SYNOPSIS¶
csg_call dist invert [OPTIONS]
csg_call dist invert [–help]
Usage: csg_call [OPTIONS] dist invert [OPTIONS] <in> <out>
DESCRIPTION¶
Boltzmann inverts a distribution (‘’$F(x)=-k_B T\ln g(x)$’’)
In addtion, it does some magic tricks: - do not crash when calc log(0) - choose the right normalization depending on the type of interaction - input dist should be unnormalized (like csg_stat calcs it)
EXAMPLES¶
* dist_boltzmann_invert.pl --kbT 2.49435 --min 0.001 tmp.dist tmp.pot
OPTIONS¶
Allowed options:
--kbT NUMBER use NUMBER as ''$k_B*T$'' for the entropic part
--type XXX change the type of interaction
Default: non-bonded
--min XXX minimum value to consider
Default: 1e-10
-h, --help Show this help message
Possible types: non-bonded, bond, angle, dihedral