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

AUTHORS

       Written and maintained by the VOTCA Development Team <devs@votca.org>

COPYRIGHT

       Copyright 2009-2024 The VOTCA Development Team (http://www.votca.org)

       Licensed under the Apache License, Version 2.0 (the "License"); you may not use this  file except in
       compliance with the License.  You may obtain a copy of the License at

              http://www.apache.org/licenses/LICENSE-2.0

       Unless  required by applicable law or agreed to in writing, software distributed under the License is
       distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR CONDITIONS OF ANY  KIND, either  express  or
       implied.   See  the  License  for  the  specific  language  governing permissions and limitations under
       the License.

VOTCA Development Team                   xtp_autogen_mapping User Manual                  XTP_AUTOGEN_MAPPING(1)