NAME¶
xtp_autogen_mapping - Part of the VOTCA package
SYNOPSIS¶
xtp_autogen_mapping [OPTIONS]
xtp_autogen_mapping [–help]
DESCRIPTION¶
Automatically generate a mapping file
OPTIONS¶
options:
-h, --help show this help message and exit
-pdb PDBFILE, --pdbfile PDBFILE
PDB coordinate file
-opt, --optimize optimization of XYZ and MPS files
-s {n,e,h} [{n,e,h} ...], --states {n,e,h} [{n,e,h} ...]
which states to optimize
-orca ORCA, --orca ORCA
full path to orca executable
-f FUNCTIONAL, --functional FUNCTIONAL
DFT functional
-b BASIS, --basis BASIS
basis set
--nori Do not to use the Resolution of Identity approximation
-m MDNAME, --mdname MDNAME
Name of the molecule in the MD topology
--version show program's version number and exit