Created Coulomb prior #159
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Does anyone have comments on this? |
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Is it ok to merge this? |
RaulPPelaez
reviewed
Jun 7, 2023
RaulPPelaez
reviewed
Jun 7, 2023
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This LGTM, its merge from me. |
RaulPPelaez
approved these changes
Jun 7, 2023
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Thanks! |
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This adds a Coulomb interaction. At the moment it requires partial charges to be specified by the dataset. In the future we'll want to let the model predict charges, but that will come later.
The interaction is applied to all pairs without any cutoff. The point of this prior is to provide accurate long range interactions. It does get scaled by
erf(alpha*r), which reduces the effect at short ranges and prevents it from diverging at r=0. That also happens to be the scale factor of the reciprocal space term in Ewald summation. Eventually we'll want to apply this to large systems that are partly modeled with ML and partly with a conventional force field. The idea is that you'll be able to include the Coulomb prior simply by including the ML region in the reciprocal space PME calculation.