qubekit
Quantum mechanical bespoke force field derivation toolkit
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Description
QUBEKit is a Python based force field parameter derivation toolkit. Our aims are to allow users to quickly derive molecular mechanics parameters directly from quantum mechanical calculations.
About
Summary
Quantum mechanical bespoke force field derivation toolkit
Last Updated
Feb 24, 2022 at 18:33
License
MIT
Total Downloads
9.8K
Supported Platforms
noarch
GitHub Repository
https://github.com/qubekit/QUBEKitDocumentation
https://github.com/qubekit/QUBEKit