Biopolymer Force Field

This is a placeholder page to begin discussion/planning regarding biopolymer force fields. @David Cerutti (Deactivated) will soon begin working in this area. On Slack, see #ff-biopolymers.

Objective

Build an OpenFF protein force field

Objectives for 2020:

Bring in an AMBER protein force field to SMIRNOFF format
Build an OpenFF protein force field (and later, biopolymer) which includes protein-specific parameters where needed (especially torsions) but works naturally with the small molecule force field

Team

Project leader: @David Cerutti (Deactivated)

Team members: @Jeffrey Wagner @David Mobley and others TBD

Tasks:

@Michael Shirts - let us know when Cerutti start date looks likely to be (resolved, he is starting now).

@David Mobley and @Jeffrey Wagner coordinate re Cerutti onboarding/initial work plan

Meeting notes:

Initial work planning session/getting started: 2020-03-26 Amber --> SMIRNOFF meeting notesarchived
More details on how to port protein FF: 2020-04-01 AMBER FF porting meeting notesarchived

Helpful resources:

Chris Bayly’s hand-drawn SMIRKS for possible backbone torsions, see 2020-04-01 AMBER FF porting meeting notesarchived (original source Slack photo of whiteboard drawing from in-person meeting: https://openforcefieldgroup.slack.com/archives/C4VHEFXS5/p1585771147024400)