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openmm / NNPOps

High-performance operations for neural network potentials
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PME Charge Derivatives: Self Energy #120

Closed cagrikymk closed 3 hours ago

cagrikymk commented 3 hours ago

Hello, While looking at the PME implementation, I noticed that self energy term doesn't contribute to the charge derivatives. Doesn't the self energy also have dE/dq term that needs to be included?

I might be missing something but I wanted to get your opinion.

cagrikymk commented 3 hours ago

My mistake, I realized that is handled by autograd.