2024-01-31 - OpenFF/FE collab

Review of project as defined

• RG: went over openff/openfe collab requests document top
  https://docs.google.com/document/d/1aDqINy1A1n4sbKiluTpi-bloO2LvzzV6svTOPztyDdw/edit#heading=h.c7fbmgjf3tte

• RG: and previous last meeting

• https://docs.google.com/document/d/1MvcgbUUo9vDBm53JvmgsB-FZ4OnBL8dEMtFogIynSJ4/edit#heading=h.qmmwwiweyzb2

Identifying path forward for Project 1

• RG: Walked through existing code for AHFEs

  • especially:

• RG: identified start and end point in code for experimental interchange branch, as expressed in diagram in above doc

• both: Discussed end game for determining success in the code branch. Could either proceed with:

  • preparing Systems and analytically checking the prepared forces etc, differences between prepared Systems should be down to “noise” of different solvation methods

  • running AHFE on alchemiscale with both branches and checking DG within error (should be aligned as FF is identical)