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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.

Ecosystem
pypi.org
Latest Release
2.0.0
18 days ago
Versions
13
Downloads
251 last month
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Registry pypi.org
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CodeMeta codemeta.json
Package Details
PURL pkg:pypi/codeentropy
spec
License MIT
First Release over 3 years ago
Last Synced 18 days ago
Repository
Stars 11 on GitHub
Forks 1 on GitHub