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bjmorgan / kinisi

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

Support for NPT unwrapping #64

Closed jd15489 closed 1 month ago

jd15489 commented 1 month ago

Add support for unwrapping NPT simulations. The TOR scheme outlined in https://doi.org/10.1021/acs.jctc.3c00308 is used.