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?
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,