Skip to content

Problem with Espaloma template generator #404

@mallanos

Description

@mallanos

Hi everyone,
After updating to OpenMM (8.3.1) and openmmforcefields (0.15.0), I got this error when trying to use the Espaloma template generator:

File "~/micromamba/envs/myenv/lib/python3.12/site-packages/openmmforcefields/generators/template_generators.py", line 1131, in convert_system_to_ffxml
raise ForceException(f"Custom forces not supported. Found force of type {force_name}.")
openmmforcefields.generators.template_generators.ForceException: Custom forces not supported. Found force of type CMMotionRemover.

I've been using this Template Generator before without problems. It seems like the CMMotionRemover force is being added by default to the OpenMM system.
I wrote this quick fix, which has been working for me: 9e99a3d

If you think this is the right way to do it I can open a PR, or if there's a better way to solve it, let me know

Thanks!

Metadata

Metadata

Assignees

No one assigned

    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