OpenFF Standards
This page provides an overview of the different standards employed accross the OpenFF ecosystem. Specifically, it contains standards documents which encompass both the specification of core data models and formats and standard operating procedures, as well as OpenFF Enhancement Proposals (OFF-EPs)—suggested changes to the standards—in various stages of discussion or completion.
Standards
Data Models
- SMIRNOFF Specification - the SMIRNOFF specification defines the format that molecular mechanics force fields from the Open Force Field Initiative are store and distributed in.
Procedures
- QM Data Set Submission - the standards and data requirements needed for submitting an OpenFF curated dataset to QCArchive.
Enhancement Proposals
Meta-Proposals
Accepted Proposals
- OFF-EP 1 — Clarify that constraint distances override equilibrium bond distances
- OFF-EP 5 — Resolve ambiguity over PME electrostatics for nonperiodic systems
- OFF-EP 6 — Define virtual site exclusion policy
- OFF-EP 8 — Specifying different vdW methods for periodic and non-periodic systems and allow "no-cutoff" vdW interactions
- OFF-EP 9 — Add LJPME
- OFF-EP 10 — Clarify ProperTorsion implementation of idivf and dihedral calculation