aimmd.distributed.committors

aimmd.distributed.committors#

This file contains the implementation of the CommittorSimulation.

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

Classes

CommittorConfiguration(trajectory, index[, name])

Specify configurations for CommittorSimulation

CommittorSimulation(workdir, configurations, ...)

Run committor simulation for multiple configurations in parallel.