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bio-phys/asyncmd
bio-phys/asyncmd Publicasyncmd is a library to write concurrent code to run and analyze molecular dynamics simulations using pythons async/await syntax. Computationally costly operations can be performed locally or submi…
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bio-phys/aimmd
bio-phys/aimmd Publicaimmd (AI for Molecular Mechanism Discovery) autonomously steers (a large number of) molecular dynamics simulations to efficiently sample and understand rare transition events.
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openpathsampling/openpathsampling
openpathsampling/openpathsampling PublicAn open source Python framework for transition interface and path sampling calculations.
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