aimmd.distributed.committors

aimmd.distributed.committors#

This file contains the implementation of the CommittorSimulation.

It also contains the implementation of the two input dataclasses for CommittorSimulation, the CommittorEngineSpec and the CommittorConfiguration, as well as various dataclasses used internally in the CommittorSimulation.

Classes

CommittorConfiguration(trajectory, index[, name])

Specify configurations for CommittorSimulation

CommittorEngineSpec(engine_cls, ...[, ...])

Specify MDEngine and other propagation options for CommittorSimulation.

CommittorSimulation(workdir, configurations, ...)

Run committor simulation for multiple configurations in parallel.