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.
Two chemical states with a method for estimating free energy difference |
|
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.
Plan alchemical networks for Relative Binding Free Energy calculations. |
|
Plan alchemical networks for Relative Hydration Free Energy calculations. |