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MDAnalysis / transport-analysis

A Python package to compute and analyze transport properties.
https://transport-analysis.readthedocs.io
GNU General Public License v2.0
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Consider adding FFT support to Einstein-Helfand viscosity #27

Open xhgchen opened 1 year ago

xhgchen commented 1 year ago

As mentioned in #25, the Einstein-Helfand viscosity calculation is similar in structure to the MSD calculation, so it would make sense to be able to add FFT support to Einstein-Helfand viscosity as well. Check the tidynamics source code to see how feasible this is.

xhgchen commented 1 year ago

So from my testing, the Einstein-Helfand viscosity class is indeed slow (took a few minutes to run). I think an FFT option would significantly improve the speed.