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integrate Espaloma charge model from Chodera group #7

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corinwagen opened this issue Feb 15, 2023 · 0 comments
Open

integrate Espaloma charge model from Chodera group #7

corinwagen opened this issue Feb 15, 2023 · 0 comments
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enhancement New feature or request

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@corinwagen
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The Chodera group just published a rapid charge assigment model (split off from OpenForcefield), which could be nice to include. Here's the Github repo.

One potential downside is that this would introduce a torch dependency—which could make cctk a bit more difficult to install.
@corinwagen corinwagen added the enhancement New feature or request label Feb 15, 2023
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