Skip to content

Addition of smallMoleculeForceFieldVersion for GAFF and SMIRNOFF #169

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom
Open
talagayev wants to merge 10 commits into
base: main
Choose a base branch
from
Open

Addition of smallMoleculeForceFieldVersion for GAFF and SMIRNOFF #169

talagayev wants to merge 10 commits into from

Conversation

@talagayev
Copy link
Member

@talagayev talagayev commented Dec 15, 2025 •
edited
Loading

Fixes #162 and #165

Changes made:

  • Addition of versions for both GAFF and SMIRNOFF force fields, to allow for selection of preferred force field. For SMIRNOFF the default and unconstrained versions were added, while the candidates versions, that are prereleases were not added
  • Addition of smallMoleculeForceFieldVersion as input to generate_transitional_forcefield and generate_forcefield
  • Adjustments of tests in protein_ligand_prep_test.py and forcefield_water_test.py

PR Checklist

  • Issue raised/referenced?
  • Tests updated/added?
  • Documentation updated/added?
  • CHANGELOG file updated?
  • Is your name in AUTHORS?

@talagayev talagayev requested a review from NDoering99 December 16, 2025 12:26
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Reviewers

@NDoering99 NDoering99 Awaiting requested review from NDoering99

Assignees

No one assigned

Labels

None yet

Projects

None yet

Milestone

No milestone

Development

Successfully merging this pull request may close these issues.

Addition of forcefield version selection for GAFF and SMIRNOFF

1 participant

@talagayev