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
  -t THREADS, --threads THREADS
                        Number of threads to use in ORCA
  --version             show program's version number and exit