NAME¶
csg_call potential extrapolate - Part of the VOTCA package
SYNOPSIS¶
csg_call potential extrapolate [OPTIONS]
csg_call potential extrapolate [–help]
Usage: csg_call [OPTIONS] potential extrapolate [options] input output
DESCRIPTION¶
This script extrapolates a potential in the correct way depending on its type.
OPTIONS¶
Allowed options:
--help show this help
--clean remove all intermediate temp files
--type TYPE type of the potential
possible: non-bonded bond angle dihedral
--lfct FCT type of the left extrapolation function
possible:
default: exponential(non-bonded), linear (bonded)
--rfct FCT type of the right extrapolation function
possible: constant linear quadratic exponential sasha
default: constant(non-bonded), periodic(dihedral), linear (bonded)
--avg-points INT number of average points
default: 3