choderalab / chiron

Differentiable Markov Chain Monte Carlo
https://github.com/choderalab/chiron/wiki
MIT License
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Next steps #25

Open wiederm opened 6 months ago

wiederm commented 6 months ago

I am collecting here the different talking points that we have discussed in our in-person meeting at MSK.

As we have discussed today, we want to implement the following:

The goal is to have learnable free energies in a constant-pH setting.

@chrisiacovella and @jchodera , did I forget anything relevant here? We can go into more detail in the thread.