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espaloma
espaloma PublicForked from choderalab/espaloma
Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
Python
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ff_comparison
ff_comparison PublicCompare simulations done with espaloma to OPLS and GAFF for P3HT, perylene, and BDT-TPD.
Jupyter Notebook
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flowerMD
flowerMD PublicForked from cmelab/flowerMD
Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.
Python
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