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Smirnoff Interaction energy#288

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jthorton wants to merge 3 commits intoleeping:masterfrom
jthorton:interaction_energy
Draft

Smirnoff Interaction energy#288
jthorton wants to merge 3 commits intoleeping:masterfrom
jthorton:interaction_energy

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@jthorton jthorton commented Sep 6, 2023

This PR enables fitting to interaction energies via SMIRNOFF.

TODO

  • How to optionally fit to only the vdW energy and remove the electrostatics?

@jthorton jthorton marked this pull request as draft September 6, 2023 13:52
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