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Interaction Energy Calculation with TorchANI #617

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aydinmirac opened this issue Apr 9, 2022 · 0 comments
Open

Interaction Energy Calculation with TorchANI #617

aydinmirac opened this issue Apr 9, 2022 · 0 comments

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@aydinmirac
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Hello,

I am willing to calculate interaction energy with using TorchANI. In the article below, interaction energy was calculated by ANI-2x:
https://par.nsf.gov/servlets/purl/10198965

But when I tried to use ANI-2X, it gave CUDA error. Is there any chance that we can calculate interaction energy with TorchANI? Do you have any suggestion about how we can implement it?

Best regards,
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