https://github.com/wiederm/endstate_correction
Endstate corrections from MM to QML potential
https://github.com/wiederm/endstate_correction
fep free-energy-calculations machine-learning-potential non-equilibrium-sampling
Last synced: 8 months ago
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Endstate corrections from MM to QML potential
- Host: GitHub
- URL: https://github.com/wiederm/endstate_correction
- Owner: wiederm
- License: mit
- Created: 2022-04-06T15:41:25.000Z (about 4 years ago)
- Default Branch: main
- Last Pushed: 2024-02-28T11:19:25.000Z (over 2 years ago)
- Last Synced: 2024-03-20T06:10:33.544Z (over 2 years ago)
- Topics: fep, free-energy-calculations, machine-learning-potential, non-equilibrium-sampling
- Language: Python
- Homepage: https://wiederm.github.io/endstate_correction/
- Size: 167 MB
- Stars: 10
- Watchers: 4
- Forks: 1
- Open Issues: 4
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Metadata Files:
- Readme: README.md
- Contributing: .github/CONTRIBUTING.md
- License: LICENSE
- Code of conduct: CODE_OF_CONDUCT.md