PyAR stands for "Python program for aggregation and reaction"
- Automated prediction of reactions between two reactants (A+B)
- Automated prediction of the geometries of aggregates, atomic clusters etc.
- Turbomole
- Mopac
- Xtb
- Orca
usage: PyAR [-h] [-N HM_ORIENTATIONS] [-cite CITE] (-r | -a | -o) [-as AGGREGATE_SIZE] [-gmin GMIN] [-gmax GMAX] [-gamma GAMMA] [-c CHARGE] [-m MULTIPLICITY] [--scftype {rhf,uhf}] --software {turbomole,OBabel,mopac,xtb,xtb_turbo,orca} files [files ...]
is a program to predict aggregation and reaction
positional arguments: files input coordinate files
optional arguments: -h, --help show this help message and exit -N HM_ORIENTATIONS how many orientations to be used -cite CITE, --cite CITE atom for site specific aggregation/solvation -r, --react Run a reactor calculation -a, --aggregate Run a aggregator calculation -o, --optimize Optimize the molecules
aggregator: Aggregator specific option
-as AGGREGATE_SIZE, --aggregate-size AGGREGATE_SIZE number of monomers in aggregate
reactor: Reactor specific option
-gmin GMIN minimum value of gamma -gmax GMAX maximum value of gamma
optimizer: Optimizer specific option
-gamma GAMMA value of gamma
chemistry: Options related to model chemistry
-c CHARGE, --charge CHARGE Charge of the system -m MULTIPLICITY, --multiplicity MULTIPLICITY Multiplicity of the system --scftype {rhf,uhf} specify rhf or uhf (defulat=rhf) --software {turbomole,OBabel,mopac,xtb,xtb_turbo,orca} Software