FreeBSD Manual Pages
XTP_AUTOGEN_MAPPING(1) General Commands Manual XTP_AUTOGEN_MAPPING(1) 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 2009-2024 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)
NAME | SYNOPSIS | DESCRIPTION | OPTIONS | AUTHORS | COPYRIGHT
Want to link to this manual page? Use this URL:
<https://man.freebsd.org/cgi/man.cgi?query=xtp_autogen_mapping&sektion=1&manpath=FreeBSD+Ports+14.3.quarterly>