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bjmorgan / kinisi

A Python package for estimating diffusion properties from molecular dynamics simulations.
https://kinisi.readthedocs.io
MIT License
55 stars 12 forks source link

Add the ability to define `indices` for the atoms to be analysed #30

Closed arm61 closed 11 months ago

arm61 commented 1 year ago

Currently, the specie of an atom to be analysed can be defined (which is converted to an index internally). It would be useful to allow a user to define the indices themselves.

The potential pitfall is that the user maybe (accidentally) define a single index or only a handful of indices leading to extremely large error bars, therefore good documentation is a must.

arm61 commented 11 months ago

Closing with @jd15489's PR https://github.com/bjmorgan/kinisi/pull/38. Thanks for the contribution @jd15489! 🚀 🎉