https://github.com/choderalab/integrator-benchmark
Code for enumerating and evaluating numerical methods for Langevin dynamics using near-equilibrium estimates of the KL-divergence. Accompanies https://doi.org/10.3390/e20050318
https://github.com/choderalab/integrator-benchmark
kl-divergence langevin-dynamics molecular-dynamics openmm
Last synced: 5 months ago
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Code for enumerating and evaluating numerical methods for Langevin dynamics using near-equilibrium estimates of the KL-divergence. Accompanies https://doi.org/10.3390/e20050318
- Host: GitHub
- URL: https://github.com/choderalab/integrator-benchmark
- Owner: choderalab
- License: mit
- Created: 2017-01-24T15:28:34.000Z (over 9 years ago)
- Default Branch: master
- Last Pushed: 2018-03-28T18:48:17.000Z (about 8 years ago)
- Last Synced: 2025-09-10T02:31:30.060Z (9 months ago)
- Topics: kl-divergence, langevin-dynamics, molecular-dynamics, openmm
- Language: Jupyter Notebook
- Homepage:
- Size: 31.9 MB
- Stars: 13
- Watchers: 6
- Forks: 3
- Open Issues: 12
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Metadata Files:
- Readme: README.md
- License: LICENSE