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
                        PDB coordinate file
  -opt, --optimize      optimization of XYZ and MPS files
  -s, --states {n,e,h} [{n,e,h} ...]
                        which states to optimize
  -orca, --orca ORCA    full path to ORCA executable
  -f, --functional FUNCTIONAL
                        DFT functional
  -b, --basis BASIS     basis set
  --nori                Do not to use the Resolution of Identity approximation
  -m, --mdname MDNAME   Name of the molecule in the MD topology
  -t, --threads THREADS
                        Number of threads to use in ORCA
  --version             show program's version number and exit