CodeEntropy

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CodeEntropy is a Python package for computing the configurational entropy of macromolecular systems using forces sampled from molecular dynamics (MD) simulations. It implements the multiscale cell correlation method to provide accurate and efficient entropy estimates, supporting a wide range of applications in molecular simulation and statistical mechanics.

CodeEntropy logo CodeEntropy logo

See CodeEntropy’s documentation for more information.

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3 maintainers

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Credits

Author: Arghya 'Argo' Chakravorty

Maintainer: Harry Swift

License

MIT License

Requires

Python >=3.12

Provides Extra

docs pre-commit testing

Tags

entropy macromolecular systems MD simulation

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Report project as malware

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This release

2.4.3 This release

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