February 20, 2019 Advisory Board Meeting

Meeting minutes

The Open Force Field Consortium Advisory Board met on 20 February, 2019. The minutes are summarized as follows:

Open Forcefield Advisory Board Meeting Minutes – February 20, 2019

Next release of toolkit currently being tested and finished
Workflow documentation
- Next item on to-do list
- Call for additional desired workflows to be posted in #documentation channel
Industry compound additions to parameterization sets
- Starting small – current focus is finding parameters in need of optimization by looking for discrepancies between current forcefields when minimizing structures
  - Industry partners should identify particularly high priority chemical space for initial parameterization
  - Compounds/fragments to be sent via Slack or GitHub
- BI has SureChembl dump and scripts that may be able to be shared. We will follow up asynchronously.
- NN potential parameterization not in scope for SMIRNOFF at this stage, but considering using ANI-1 or similar for bespoke torsion fitting tool in addition to QM calculations.
- Industry partners to provide SMILES of fragments and/or public molecules. No PDFs please.
Letter of support for NIH grant proposal needed by March 1st at latest
Call for all industry partners that are able to be listed on website as such (openforcefield.org/consortium) to contact David Mobley if not already listed.
Hiring update
- Candidates being interviewed for development of bespoke torsion fitting tool
- Candidates sought for postdoc position at Janssen for in-kind contribution – contact DM if you know of a good candidate.
- Project manager hired at 50% ( remainder 50% in JC’s lab ) to oversee and coordinate OpenFF efforts.
Odds and Ends:
- Investigating potential for porting in protein forcefields in SMIRNOFF format for use with toolkit.
- Reminder of F2F meeting Aug 30-31st in San Diego following fall ACS
- Nearly approved governance changes regarding discretionary spending as discussed in last advisory board meeting. Once approved, revised governance board documents to be distributed.