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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 approxima- tion -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 dis- tributed under the License is distributed on an "AS IS" BASIS, WITHOUT WAR- RANTIES OR CONDITIONS OF ANY KIND, either express or implied. See the License for the specific language governing permissions and limi- tations under the License. VOTCA Development Team xtp_autogen_mapping User Manual XTP_AUTOGEN_MAPPING(1)
NAME | SYNOPSIS | DESCRIPTION | OPTIONS | AUTHORS | COPYRIGHT
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