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.

Acknowledgements

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  • Released:
Newer release available (2.4.3)

3 maintainers

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Avatar for harryswift from gravatar.com harryswift Avatar for jimboid from gravatar.com jimboid Avatar for jkalayan from gravatar.com jkalayan

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

Classifiers

Report project as malware

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Release history Release notifications | RSS feed

2.4.3

2 files

2.4.2

2 files

This release

2.4.1 This release

2 files

2.3.0

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2.2.4

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2.2.3

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2.2.2

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2.2.1

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2.2.0

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2.1.1

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2.1.0

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2.0.0

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1.0.7

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1.0.6

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1.0.5

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1.0.4

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1.0.3

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1.0.2

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1.0.0

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0.3.9

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0.3.6

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0.3.4

2 files

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