TQDMReporter#

Displaying dynamic progress bars during OpenMM simulations.

The TQDMReporter class integrates tqdm progress bars with simulation time estimations and completion progress during OpenMM dynamics.

Added in version 1.0.0.

API documentation

Follow this link for a detailed description of the input arguments, raised errors, and returned objects: molsysmt.third_party.openmm.reporters.TQDMReporter.

Basic usage#

Let’s attach a dynamic TQDM progress bar to an OpenMM simulation:

import molsysmt as msm

molsys = msm.convert(msm.systems['Trp-Cage']['1l2y.h5msm'], to_form='molsysmt.MolSys')
simulation = msm.convert(molsys, to_form='openmm.Simulation', temperature='300 K')

reporter = msm.third_party.openmm.reporters.TQDMReporter(reportInterval=10, total_n_steps=20)
simulation.reporters.append(reporter)
simulation.step(20)
print('Simulation step completed.')

Potential energy: -1240.53 kJ/mol ± 7.15 kJ/mol
Temperature: 15.80 K ± 12.68 K

Execution time: 0 days, 0 hours, 0 minutes, and 0.08 seconds (42.534 ns/day).

Simulation step completed.