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bjmorgan / kinisi

A Python package for estimating diffusion properties from molecular dynamics simulations.
https://kinisi.readthedocs.io
MIT License
53 stars 11 forks source link

[Feature Request] MSD/Diffusion calculation in the x,y, and z direction #13

Closed ezpzbz closed 2 years ago

ezpzbz commented 2 years ago

Hi Drew (@arm61), We have a case where we would like to investigate the isotropic/anisotropic diffusion coefficient. I wonder if it is possible to implement such feature in the kinisi? Cheers, Pezhman

arm61 commented 2 years ago

Hey @pzarabadip, this is definitely achievable, my suggestion is that I add a bootstrap_param called dimensionality, where the default is 'xyz' but if you give any subset of these characters, the diffusion is calculated in that subset. Thoughts are welcome?

ezpzbz commented 2 years ago

Thanks @arm61. It would be great and works for me. Cheers

arm61 commented 2 years ago

Closing with #14, I will make a 0.3.9 release soon.