2020-10-23 Industry Evaluation Meeting notes

Date

23 Oct 2020

Participants

• David Dotson

• Gary Tresadern

• Industry Partners

Goals

• Present proposed approach from Geometry Optimization Benchmarking for Industry Partners to industry partners

• Obtain feedback on proposal, including additional desires or gaps

Discussion topics (DD notes)

1. BMS sees really good coverage with OpenFF!

2. Need to survey the queueing systems in use.

   • survey cpu/memory specs of nodes

   • want to provide strategies for compute based on the specs of the cluster

   • Get range of calculation costs for optimizations for scaling

3. Energy Minimization with Schrodinger not part of study, but partners will likely run because they have interest and can share with each other.

4. EHD?

   • Gary happy to take this on

   • will need to produce the appropriate outputs for downstream consumption

5. Alberto

   • has a set of molecules he would like to contribute to benchmarking; will follow up

6. Agreement on TorsionDrives out of scope for this initial project.

7. Torsional differences(?) is this present in the Lim paper?

8. Need to make sure, no matter whether server persistent or ephemeral, that flat files are produced with results alongside reports.

9. Provide a bonus path for ANI execution.

10. Dipole moment-based comparison.

    • include electrostatics analysis?

11. Need a discussion on how we want to approach charged molecules with Gary, others.

Action items

Decisions