API Overview

This is a listing of the important and most used for an exhaustive (and potentially exhausting) listing see the module index:

Analysis

• Free Energy Profiles of Observables

• Contigs and Contig Tree/Forest

• Parent Tables & Lineage Traces

• Warping Rates

• Macro-State Network

• Network Transition Probabilities

Data Storage

• WepyHDF5

Orchestration

• Orchestrator

• Configuration

Wepy Core

• Simulation Manager

• Walker

Utilities

• JSON Topology

• Miscellaneous

• MDTraj Interface

Application Components

Reporting on Simulations

General Purpose:

• Text Dashboard

• WepyHDF5

• Resampling Tree

• Last Walkers

WExplore and Image Based Resamplers:

• Images

• Dashboard

Resamplers

• WExplore

• REVO

Distance Metrics

• Ligand Unbinding and Rebinding

Runners

• OpenMM

Work Mapper

• Single Process

• Worker Mapper

Parallel mapper via python multiprocessing that implements the worker-consumer model. There will only be as many forked processes as workers used.

• Task Mapper

Parallel mapper via python multiprocessing that implements a task based parallelism. Every walker every cycle will have a new process created (forked) and workers are scheduled via a lock queue.

Boundary Conditions

• Receptor-Ligand (Un)Binding