Provide an implementation of the PhysNET architecture outline here: https://arxiv.org/pdf/1902.08408.pdf
This implementation will use the basic energy expression (E=Sum E_i). PhysNet provides the option to predict partial charges (which is implemented). This allows for a more realistic energy function that includes long-range electrostatics (ideally, via PME) and, optionally, dispersion corrections through D3 (as described in the PhysNet paper).
This will be addressed in a separate PR.
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Notable points that this PR has either accomplished or will accomplish.
codecov-commenter
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6 months ago
Description
Provide an implementation of the PhysNET architecture outline here: https://arxiv.org/pdf/1902.08408.pdf This implementation will use the basic energy expression (
E=Sum E_i). PhysNet provides the option to predict partial charges (which is implemented). This allows for a more realistic energy function that includes long-range electrostatics (ideally, via PME) and, optionally, dispersion corrections through D3 (as described in the PhysNet paper).This will be addressed in a separate PR.
Todos
Notable points that this PR has either accomplished or will accomplish.
Status