Skip to content

[Discussions] How we define endstates #686

@IAlibay

Description

@IAlibay

Background

Current Protocols define ChemicalSystems for stateA and stateB in the following manner:

Image

The ask

We want to align how we define states for Protocols so that we have a consister manner of pull out relative and absolute transformations from AlchemicalNetworks.

The move recently has been to promote how SepTop & AFEs do it, but we should discuss how we want to do things going forward.

The questions

  1. Is the SepTop & ABFE definition suitable?
  2. Are there any issues with them (performance, comprehension, etc...)?
  3. What other ways could we define the end states?

Metadata

Metadata

Labels

No labels
No labels

Type

No type

Projects

No projects

Milestone

No milestone

Relationships

None yet

Development

No branches or pull requests

Issue actions