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¶

Location: torsiondrive_examples/examples/hooh-1d/psi4/run_local/geomeTRIC/

Run command: torsiondrive-launch input.dat dihedrals.txt -g 15 -e psi4 -v

Output log: scan.log

Energy plot can be generated using torsiondrive-plot1d

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    12
Output log: scan.log

Energy heatmap can be generated using torsiondrive-plot2d

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             330
Output log: scan.log

Energy heatmap can be generated using torsiondrive-plot2d