Skip to content

Support for AM1BCC charge #69

Description

@xiki-tempula

Would it be good to support AM1BCC charge for both fragment and whole molecule?
The charge could be generated from a rdkit mol using OpenFFMol with

openffmol.from_rdkit(rdmol)
openffmol.assign_partial_charges("am1bccelf10")

But would need to add openff-toolkit as a new dependency. This calculation is quick and can be done as part of the QForce routine.

Activity

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Metadata

Metadata

Assignees

No one assigned

    Labels

    No labels
    No labels

    Projects

    No projects

      Milestone

      No milestone

      Relationships

      None yet

      Development

      No branches or pull requests

      Issue actions