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Published 20 hours ago • verified publisher icon aiqm

Interaction Energy Calculation with TorchANI

Open aydinmirac opened this issue 2 years ago • 0 comments

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,

aydinmirac avatar Apr 09 '22 13:04 aydinmirac