TorsionDrive Examples¶
Example runs of torsiondrive can be found in repository https://github.com/lpwgroup/torsiondrive_examples
1-D Examples¶
- Example input, output and running commands can be found in
torsiondrive_examples/examples/hooh-1d
, including all combinations of - Quantum chemistry program used as engine: QChem, TeraChem, Psi4
- Optimizer: geomeTRIC or the built-in optimizer from the QM program
- Distributed: run optimization locally or distribute them using
cctools.work_queue
geomeTRIC + Psi4¶
2-D Examples¶
2-D torsion scans are relatively expensive. Therefore it is recommended to use a cheap QM method, or use the distributed method calling cctools.work_queue.
geomeTRIC + Psi4 distributed¶
Location: torsiondrive_examples/examples/propanol-2d/work_queue_qchem_geomeTRIC/
Run command:
torsiondrive-launch qc.in dihedrals.txt -g 15 -e qchem --wq_port 50124 -v 2>worker.log
Two dihedrals are specified in input
dihedrals.txt
to create a 2-D scan:# dihedral definition by atom indices starting from 1 # i j k l 1 2 7 11 2 7 11 12Output log: scan.log
range limited scan¶
Location: torsiondrive_examples/examples/range_limited_split/
Run command:
torsiondrive-launch qc.in dihedrals.txt -g 15 30 -e qchem -v --wq_port 50124 2>worker.log
Input dihedrals.txt:
# dihedral definition by atom indices starting from 1 # i j k l (range_low) (range_high) 1 2 7 11 -60 60 2 7 11 12 150 330Output log: scan.log