open force field

An open and collaborative approach to better force fields

May 20, 2020 Advisory Board Meeting

Posted on 20 May 2020 by Karmen Condic-Jurkic

The Open Force Field Consortium Advisory Board met on May 20, 2020. The minutes are summarized as follows:

Infrastructure update

  • J. Wagner gave an infrastructure update based on his talk presented during the recent virtual Third Open Force Field Workshop on May 4-5, 2020.
  • Suggestions for QCArchive to incorporate some quality control information about molecular geometries and potential connectivity changes.
    • At the moment, OpenFF is trying to generate SMILES before and after calculations. An external (searchable) server to index molecules on QCArchive with some additional information is under consideration.
  • Feedback requested for the CLI conformer minimization tool (comes as an independent script). The tool uses OpenMM with default minimization criteria. More functionalities are expected in QCSubmit tool, for example, geomeTRIC implementation for geometry minimizations, but a lightweight CLI tool is generally considered useful.
  • System preparation should be made easier and the long term plan is to achieve that with a new System Object.
  • New OpenFF Toolkit (0.7.0) release announced for June 2020 and that will be the largest release to date.

Force fields

  • New Parsley update (OpenFF-1.2.0) announced for late May or early June.

OpenFF deliverables

  • Demonstrate steady progress of OpenFF force fields over time and their performance with respect to other public and commercial force fields. Identify useful indicators to track performance over time and review every year.
  • Running internal benchmarking done by industry partners is a possibility in cases where access to datasets is restricted.
  • For now, it has been decided to keep the focus on the QM benchmarking. Free energy calculations are of great interest, but it is understood that there are complexities associated with running those systematically, which will take more time to achieve.
  • Infrastructure improvements are also important and should be noted in the progress report.