Skip to content

Switch to pymbar 4 #66

@fjclark

Description

@fjclark

We currently set pymbar<4 to avoid issues with poor free energy estimates (see choderalab/pymbar#544).

We should switch to pymbar>=4 and switch to the robust solver to solve these issues -- see Psivant/femto#34.

Metadata

Metadata

Assignees

No one assigned

    Labels

    enhancementNew feature or request

    Type

    No type

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions