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choderalab / yank

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
http://getyank.org
MIT License
177 stars 70 forks source link

Migrate FIRE minimizer to openmmtools #966

Open jchodera opened 6 years ago

jchodera commented 6 years ago

This is just a reminder that we should migrate the FireMinimizationIntegrator to openmmtools at some point.

jaimergp commented 5 years ago

Hi! Would you consider it to be stable enough right now? Otherwise, how can I help? ase has it implemented as well -- maybe that's good enough for a benchmark?

hannahbrucemacdonald commented 5 years ago

I've migrated it to openmmtools on the multistates branch, but that's not an endorsement that it's super stable. @jchodera would you like it merged into master?

jaimergp commented 5 years ago

I have been testing it against ASE. Maybe I am doing something wrong, but I got ASE's to work and I am not able with YANK's/openmmtools'. Is this a good place to discuss it or should I open a separate issue (maybe in the openmmtools tracker)?

andrrizzi commented 5 years ago

We could in principle migrate the fire minimizer to openmmtools in a separate PR than the samplers if we need to deploy it there soon. Feel free to discuss the issues you've been having with it here though so that we can fix it before porting it. Maybe open a different thread?