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