
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
*******
.. highlight:: none

::

  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
