NAME¶
csg_call convert_potential gromacs - Part of the VOTCA package
SYNOPSIS¶
csg_call convert_potential gromacs [OPTIONS]
csg_call convert_potential gromacs [–help]
Usage: csg_call [OPTIONS] convert_potential gromacs [options] input output
DESCRIPTION¶
This script is a wrapper to convert a potential to gromacs
OPTIONS¶
Allowed options:
--help show this help
--clean remove all intermediate temp files
--no-r2d do not converts rad to degree (scale x axis with 180/3.1415)
for angle and dihedral
Note: VOTCA calcs in rad, but gromacs in degree
--no-shift do not shift the potential
--step XXX use XXX as step for the interaction