Comments (1)
sschoenholz
commented on April 28, 2024
Hey! Thanks for the comment and sorry for the very late reply!
While it is certainly possible to specify potentials that depend on higher order terms than just dr, I think it's also a place where JAX MD still has a lot of room for improvement. I also think AMBER presents another issue of including the electrostatic interaction (since we haven't implemented Ewald sums yet).
If you're feeling brave, however, here are some examples of potentials that depend on bond angles:
- The Behler-Parrinello features here.
- The
smap.tripletfunction recently contributed by @amilmerchant here. In particular, this function makes it easier to define three-body interactions by specifying a single functionfnof a pair of displacement vectors.
I'll leave this issue open and come back as we make progress in the direction of AMBER-like potentials (though I have no timeframe in mind).
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