2022-03-09 All-hands meeting notes

OpenFF toolkit 0.10.3

Bespokefit release and status

• Release coming soon

  • ForceBalance and Toolkit incompatibility, we may need you to install with version pins.

  • Critical bugfix needed, will try to make a release tomorrow - Psi4 ncores propagation and simpler QM spec option.

Charge fitting datasets

• Generating some ESP datasets on QCArchive. Training set made, using industry benchmark set as a test set. So these should be ready for charge fitting work.

  • Training:

  • Test: ~10k molecules, ELF10 conformers for each

OpenFE update

• Notebook OpenFE has been working on which demonstrates the current state of the toolkit and how it fits within an RBFE calculation using OpenMM:

  https://github.com/OpenFreeEnergy/ExampleNotebooks/blob/master/openmm-rbfe/OpenFE_showcase_1_RBFE_of_T4lysozyme.ipynb

• An environment.yaml file to build the required conda environment can be found here: https://github.com/OpenFreeEnergy/ExampleNotebooks/blob/master/.binder/environment.yml

• A binder instance can be obtained here (please don't run the MD steps on binder, their free architecture cannot support CPU intensive simulations): https://mybinder.org/v2/gh/OpenFreeEnergy/ExampleNotebooks/HEAD

• You can install everything you need with conda env create openfe/openfe-notebooks. That will give you the correct environment to play with the notebooks.

• Any feedback would be immensely valuable.

F@H project update

• Note! Per the project plan, this is not a formal place to discuss this project or make decisions! Please attend the Tuesday meetings if possible (or contact JW, the OpenFF Approver for the project) if you suggest modifications.

• User stories are being collected

• OpenFE plans to accept approver status