system#
Chemical systems and their components.
A ChemicalSystem describes a simulation box and its contents. They are
the nodes of an AlchemicalNetwork; two are included in each
Transformation as end states. The abstract base class Component
defines the interface for a components of a chemical system. A Component
need not refer to a single molecule; it may represent a protein of multiple
chains and their cofactors, or the entire solvent including ions.
Custom Components require support from the Protocol
Component types are handled individually by each Protocol; it is
not presently possible to define a custom Component and have it work
in an existing Protocol.
Classes
A node of an alchemical network; represents a system of chemicals. |
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Base class for members of a |
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