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Have you seen JAX MD? https://github.com/jax-md/jax-md https://github.com/jax-md/jax-md
by mattjjatgoogle 3y ago
Have you seen JAX MD? https://github.com/jax-md/jax-md https://github.com/jax-md/jax-md
- tehsauce 3y agoI've seen it although haven't dived deep into it. It looks like they have some interesting support for particle cell data structures, but is fairly complicated and carries limitations: https://jax-md.readthedocs.io/en/main/_modules/jax_md/partition.html#cell_list https://jax-md.readthedocs.io/en/main/_modules/jax_md/partit...
- dekhn 3y agoLast time I looked at JAX MD it didn't support most of the force field terms necessary for simulating proteins and DNA. For example, it could do n-body simulations with some potential, but not the bonds/torsions between atoms. It's unclear if they added support, but that's a huge gap in functionality compared to other systems.