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SSAGESLabs / PySAGES

Python Suite for Advanced General Ensemble Simulations
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Example using JAX-MD #262

Open Chenghao-Wu opened 1 year ago

Chenghao-Wu commented 1 year ago

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!

pabloferz commented 1 year ago

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 commented 1 year ago

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