aimmd.distributed

aimmd.distributed

• Committor simulations
  • CommittorConfiguration
  • CommittorEngineSpec
  • CommittorSimulation

The aimmd.distributed module enables users to setup, run, and analyze an unlimited number of MD and TPS simulations simultaneously. It uses asyncmd to perform the MD simulations, users unfamiliar with asyncmd are therefore encouraged to have a look at its documentation, especially concerning the MDEngine subclasses and the TrajectoryFunctionWrapper subclasses.

Notable workflows in the aimmd.distributed module include massively parallel Transition Path Sampling (TPS) using either shooting points from previously accepted transition paths or from an ensemble of configurations with known equilibrium weights. Additionally, there is a collection of classes to easily perform (an arbitrary number of) committor simulations from a given collection of input configurations.