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

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pmorerio opened this issue Oct 24, 2023 · 0 comments
Open

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

pmorerio opened this issue Oct 24, 2023 · 0 comments

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@pmorerio
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pmorerio commented Oct 24, 2023 •
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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

espaloma/espaloma/mm/energy.py

Line 286 in 13af90b

lambda node: apply_bond(node, suffix=suffix),

could you please explain this contributions to energy which are calculated based on linear mixture?

espaloma/espaloma/mm/energy.py

Line 279 in 13af90b

lambda node: apply_bond_linear_mixture(

What are coefficients in node features?
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@pmorerio