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orientational_entropy #21

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skfegan opened this issue May 30, 2024 · 1 comment

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feature request

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skfegan commented May 30, 2024

Issue to go with branch orientational_entropy.

Adding a simple orientational entropy calculation based on the number of neighbours. This will ignore hydrogen bonds (that will be future work!).

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skfegan assigned ioanaapapa

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ioanaapapa commented May 31, 2024

vibrational and conformational done
still needing to do orientational

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