Simulation Campaign Planning#

While a LigandNetwork describes a network of ligands and their atom mappings, a AlchemicalNetwork describes a single replicate of a simulation campaign. It includes all the information needed to perform the simulation, and so implicitly includes the LigandNetwork.

Alchemical Simulations#

Descriptions of anticipated alchemical simulation campaigns.

Transformation

An edge of an alchemical network.

AlchemicalNetwork

A network with all the information needed for a simulation campaign.

Alchemical Network Planners#

Alchemical network planners are objects that pull all the ideas in OpenFE into a quick setup for simulation. The goal is to create the AlchemicalNetwork that represents an entire simulation campaign, starting from a bare amount of user input.

RBFEAlchemicalNetworkPlanner

Plan alchemical networks for Relative Binding Free Energy calculations.

RHFEAlchemicalNetworkPlanner

Plan alchemical networks for Relative Hydration Free Energy calculations.