OpenFreeEnergy / OpenFreeEnergy/openfe

Add a dynamic AlchemicalState class

Open
#2,003 0 comments 0 reactions 1 assignee View on GitHub

@IAlibay is already working on this.

Since Jun 15, 2026.

Dominant language
Python
Stars
331
Forks
56
Avg merge
3d 9h
Merged PRs (30d)
13

Description

To allow for net charge support, we need to switch from the standard OpenMMTools AlchemicalState class to one that supports lambda parameters for two alchemical species. This needs to happen dynamically so that we don't duplicate code.

The idea of this task is to implement a new subclass of AlchemicalState that can dynamically allocate lambdas for either one or two alchemical molecule.

Contributor guide

Open the contributing guide

First steps

  1. Read the whole issue, then the project's contributing guide.
  2. Comment on the issue to say you are picking it up — it saves two people doing the same work.
  3. Fork the repository and make your change on a branch.
  4. Open a pull request that references the issue number.

Assessment

This issue has not been assessed yet.

Get new issues in your inbox

A short digest of beginner-friendly GitHub issues.