xtp_autogen_mapping1
Part of the votca package
Usage
xtp_autogen_mapping [OPTIONS]
xtp_autogen_mapping [--help]
Overview
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
Releases
2 releases since Debian 12 (Bookworm); the text changed 1 time.