David L. Dotson
David L. Dotson
Raw notes from story review, shared here for visibility: - wants to be able to submit single OpenMM simulations that are fully prepared (ready to execute MD), get results back...
Thanks to @JenkeScheen for raising this issue in today's user group meeting!
@ianmkenney would you be willing to begin work on this as a head start on the [next major milestone](https://github.com/openforcefield/alchemiscale/milestone/9)? This of high interest for users, so prioritizing it makes sense...
@ianmkenney can you link your design doc here?
Closing due to #192. Thanks again for your efforts here @mattwthompson!
From discussion today: - would be helpful to write clearly how `Task` claiming works currently, and what the selection probability currently looks like - from there, we can debate alternative...
@JenkeScheen do you have thoughts on this one based on your usage over the last couple years?
@IAlibay do you have thoughts as well?
From discussion, I believe we could proceed with the following: 1. Propose and perform simulated experiments with `AlchemicalNetwork` selection based on ` x f() x g(