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

AUTHORS¶

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

COPYRIGHT¶

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.