bio-phys
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MDBenchmark
MDBenchmark PublicQuickly generate, start and analyze benchmarks for molecular dynamics simulations.
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pydiffusion
pydiffusion PublicAnalyse Rotational Diffusion Tensor from MD Simulations
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Statistical tests to detect and quantify correlations in residuals when fitting models to one-dimensional data.
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asyncmd 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 submitted to a queuing system.
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aimmd (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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