. Author manuscript; available in PMC: 2023 Oct 16.

Published in final edited form as: J Chem Inf Model. 2023 Sep 11;63(18):5701–5708. doi: 10.1021/acs.jcim.3c00773

Table 3:

Comparison of MD simulation speed (ns/day) of NNP/MM using the original TorchANI, the TorchANI accelerated with NNPOps (TorchANI/NNPOps), and the TorchANI accelerated with NNPOps and just one model of ANI-2x (1 NN). For reference, MM speed is included. The results were obtained with an NVIDIA RTX 4090 GPU.

System	NNP/MM (TorchANI)^*	NNP/MM (TorchANI/NNPOps)^*	NNP/MM (1 NN)^*	MM^†
1AJV	12.6	60.1	155	1382
1HPO	13.4	65.9	152	1227
2P95	12.2	73.5	147	1006
3BE9	14.0	74.2	151	995

2 fs time step

^†

4 fs time step