| Name | CodeEntropy JSON |
| Version |
1.0.0
JSON |
| download |
| home_page | None |
| Summary | CodeEntropy tool with POSEIDON code integrated to form a complete and generally applicable set of tools for computing entropy of macromolecular systems from the forces sampled in a MD simulation. |
| upload_time | 2025-08-22 19:46:51 |
| maintainer | None |
| docs_url | None |
| author | None |
| requires_python | >=3.11 |
| license | None |
| keywords |
entropy
macromolecular systems
md simulation
|
| VCS |
 |
| bugtrack_url |
|
| requirements |
No requirements were recorded.
|
| Travis-CI |
No Travis.
|
| coveralls test coverage |
No coveralls.
|
[//]: # (Badges)
[](https://github.com/CCPBioSim/CodeEntropy/actions/workflows/project-ci.yaml)
[](https://coveralls.io/github/CCPBioSim/CodeEntropy?branch=main)
[](https://codeentropy.readthedocs.io/en/latest/?badge=latest)
CodeEntropy
==============================
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.
<p align="center">
<img src="https://github.com/CCPBioSim/branding/blob/fbf562b1f5a9bf34440d0a537548591bad0bd206/logos/biosim-codeentropy_logo_grey.png" alt="CodeEntropy logo" width="300"/>
</p>
See [CodeEntropy’s documentation](https://codeentropy.readthedocs.io/en/latest/) for more information.
## Copyright
Copyright (c) 2025 CCPBioSim
## Acknowledgements
Project based on
- [arghya90/CodeEntropy](https://github.com/arghya90/CodeEntropy) version 0.3
- [jkalayan/PoseidonBeta](https://github.com/jkalayan/PoseidonBeta)
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