.TH "XTP_AUTOGEN_MAPPING" "1" " xtp_autogen_mapping User Manual" "VOTCA Development Team"
.nh
.ad l

.SH NAME
.PP
\fBxtp_autogen_mapping\fP \- Part of the VOTCA package


.SH SYNOPSIS
.PP
\fBxtp_autogen_mapping\fP [OPTIONS]
.PP
\fBxtp_autogen_mapping\fP [\-\-help]


.SH DESCRIPTION
.PP

Automatically generate a mapping file



.SH OPTIONS
.PP

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

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


.SH COPYRIGHT
.PP

Copyright 2009\-2021 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.