open force field

An open and collaborative approach to better force fields

Feb 16, 2022 Advisory Board Meeting

Posted on 16 Feb 2022 by Diego Nolasco

The Open Force Field Consortium Advisory Board met on February 16, 2022. The minutes are summarized as follows:

Project Management Good Practices

  • D. Nolasco presented a list of “Project Management Good Practices”, indicating that he would try to implement them in a way that project execution would be facilitated in various dimensions. The practices for a more efficient management are:
    • Plan the project scope in as much detail as possible
    • Ensure scope changes are validated by the board
    • Identify limits early on
    • Try to determine risks before starting project execution
    • Build a schedule
    • Have an efficient tool to control the project schedule
    • Establish objectives and key results
    • Consider stakeholder expectations
    • Have a kickoff meeting
    • Have a wrap-up meeting to share lessons learned

Work Breakdown Structures

  • D. Nolasco presented an example of a Work Breakdown Structure (WBS) for the Rosemary project, showing how each item was prioritized. Questions about the rigidity of the structures were raised and C. Bayly pointed out that the difference between other efforts and initiatives like OpenFF is their willingness and ability to assume somewhat “unsafe new directions”.

F@H Interface Kickoff Meeting

  • J. Wagner announced that the team is organizing the Folding@Home Interface as a formal project to ensure that the progress is clearly communicated and people know how/when to give their input, and who has the authority to make decisions about project scope. Stakeholder recruitment ended last week, and first meeting of the working group was yesterday.

Alternate Functional Forms and Virtual Sites

  • D. Nolasco announced that Danny Cole’s group will talk to us next month about alternate functional forms.

  • D. Nolasco announced that Virtual sites will take a bit longer, since it will probably need to wait until our new science lead starts, around May, to give a firm timeline on this.

Updates from Partners

  • B. Swope is beginning to work on testing BespokeFit. We may hear back from him soon. F. Pickard stated: BespokeFit is a high priority for Pfizer. Once this is in a production-ready state, we are going to jump in.

  • Y. Zhao is discussing dummy atom handling in relative free energy calculations in the OpenFE slack channel. Anyone who might be willing to catch up on that discussion should contact him directly.