Example using JAX-MD

[Chenghao-Wu]

Hi PySAGES developers, first thank you again for the nice code!
I've seen some codes regarding JAX-MD as backend simulator, but have not yet figured out how I could use it for metadynamics. Does PySAGES currently support JAX-MD? if so, is it possible to provide a simple example about the usage? Thank you!

[p-zubieta]

PySAGES does support JAX-MD, but we are currently reworking parts of our JAX-MD interface and were planning to add examples after those changes.

If you are eager to start playing with it for now, you can take a look here tough.

[Chenghao-Wu]

Thank you for your reply! I will take a look at the notebook and very much looking forward to the jax-md support.

[em819]

@pabloferz Since some time has passed since this question has been discussed, I just wanted to know if that jax-md example you attached is still up-to-date or if there have been some more recent development. I would be interested to use jax-md for enhanced sampling problems.