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Example using JAX-MD #262

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Chenghao-Wu opened this issue Mar 23, 2023 · 2 comments
Open

Example using JAX-MD #262

Chenghao-Wu opened this issue Mar 23, 2023 · 2 comments

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@Chenghao-Wu
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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
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pabloferz commented Mar 24, 2023 •
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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
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Thank you for your reply! I will take a look at the notebook and very much looking forward to the jax-md support.

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@pabloferz @Chenghao-Wu