2022-01-21 "Adoption of Interchange backend as export machinery for ForceField.create_openmm_system" working group meeting notes

What is the significance of this group?

• Who decides what the goals are and when they’ve been met?

  • Primary Driver and Approver

• Who must be present for major decisions?

  • This whole working group, either in a synchronous meeting or via agreed-upon asynchronous communication

• This working group will be convened or informed for major decision making, and will be informed of minor decisions and milestone completion

Brief review of draft plans

Call for additional requirements

Consideration of current plans and additional requirements

• Irfan – We’d like GBSA support by end of year, preferably ASAP

  • MT – Does current toolkit implementation provide correct and complete GBSA functionality? Or is there more scope to cover?

  • Irfan - I think the current implementation is sufficient, but I’m not positive.

  • JW – Current GBSA in SMIRNOFF is SMIRNOFF compliant, there are some parameters (alpha, beta, gamma) that are set to three set sof fixed values (HCT, OBC, OBC2)

  • JS – Agree, the current SMIRNOFF spec doesn’t allow setting alpha,beta,gamma - That’s what we made a custom plugin for.

  • Decision - GBSA support will be in Interchange/Toolkit stack by the end of June 2022

Decision on all red items

JW will add Irfan to OFF slack, #developers channel

• What are goalposts for completion of plugin support?

  • SB + JH – Need to be able to implement all current handlers in SMIRNOFF plugins.

Sign-off on spec by approver and driver

SB had to leave before the end of the meeting, JW will message him to approve when he has time.