Question about energy contributions related to "coefficients" in node features - Githubissues

choderalab / espaloma

Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196

https://docs.espaloma.org/en/latest/

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Question about energy contributions related to "coefficients" in node features #197

Open pmorerio opened 11 months ago

pmorerio commented 11 months ago

Dear authors, I am sorry for the possibly trivial question: while it is clear to me the contribution to energies related to harmonic bonds within apply_bond https://github.com/choderalab/espaloma/blob/13af90b8158d50730c2c6888dacce8351021f797/espaloma/mm/energy.py#L286 could you please explain this contributions to energy which are calculated based on linear mixture? https://github.com/choderalab/espaloma/blob/13af90b8158d50730c2c6888dacce8351021f797/espaloma/mm/energy.py#L279

What are coefficients in node features?