ExplicitSolvationComponent

[IAlibay]

We need a component that explicitly defines the solvent / environment of a system.

Examples use cases:

• Defining the system box + solvent molecules that a ligand will sit in
• Defining the a system box + membrane + solvent that a protein + ligand will sit in

Potential user facing behaviour:

• Pass in a PDB with all the necessary polymers & solvent + SmallMoleculeComponent for the ligand
  • This then creates "ProteinComponents" for the protein + lipids + a SolventComponent with the necessary box dimensions that doesn't attempt to add any more waters + SmallMoleculeComponents for the small molecule ligands

[dotsdl]

@IAlibay what is the urgency of this? I'd like to triage it into an upcoming milestone, so any sense of when you'd like to see this enhancement would help!

[dotsdl]

@atravitz is driving this; will work closely with @jthorton to develop our approach.