2021-04-14 Benchmarking for Industry Partners - Development Meeting notes

Torsiondrive execution testing

Lorenzo

• Seeing issues on Janssen cluster; appear random, consistent with network-filesystem latency failure modes

• Will try the approach taken for optimization benchmark; install conda env to each compute node local filesystem

Updates from team

• DH: ffbuilder runs even if no params directory already present now

  • LD: could 2021 version work with this?

  • DH: could work, might be issues; if folks use different versions of schrodinger, get different ffs in the background

    • 2021 just used OPLS4, nothing else really different

    • might consider changing the tag to include the OPLS version

    • DD: is there an easy way to get the OPLS version out of the tools? Can then have opls-<version> and opls-<version>-custom?

  • DH: short interactions with Bill, worked with Lorenzo on a tour of openff-benchmark repo, next steps with analysis

• LD: starting to deal with analysis that Xavier, Bill requested

  • got a tour of the existing analysis from DH, looking to make use of what we have to accommodate Xavier, Bill needs

    • going forward with building both analysis, then will decide whether to include both, or to choose one

  • trying out torsiondrive executor, put testing results on Confluence

    • testing classes of molecules known to be difficult for torsiondrives

    • /wiki/spaces/~954728248/pages/1518010447

    • N(amide)-C(arom) rotatable bonds set, known to be difficult case for many FFs

    • JW: interested in doing a working session at the end of this meeting if we can for identifying which torsion to drive

    • DH: might need to consider kekulization too?

Schrodinger pathway