Can hydrogen bond analysis run faster?

[HoaSoup]

Hello,

In case we have very large system with millions of particles and thousands of frames, is there a way to speed up hydrogen bond analysis? Like using parallel computations such as GPU, multithread CPU or MPI?

Best regards,
Hoa

[orbeckst]

H-bond analysis is parallelized since release 2.8.0 (see #4664 and PR #4718).

See Using parallelization for built-in analysis runs to learn how to run in parallel (supports multiprocessing and dask, i.e. CPUs).

[orbeckst]

There's a bit more information on how parallelization works and in @marinegor 's blog post GSoC 2023 - Implementation of parallel analysis in MDAnalysis