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Support for NPT simulations with jax_md #232

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maggiezimon opened this issue Oct 27, 2022 · 0 comments
Open

Support for NPT simulations with jax_md #232

maggiezimon opened this issue Oct 27, 2022 · 0 comments
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@maggiezimon
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When working with NPT simulations and jax_md, fractional coordinates needs to be used for the neighborlist. PySAGES should extract the box size (box = simulate.npt_box(state)) and rescale the positions to correctly update the neighborlist.
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@pabloferz @maggiezimon