Table 3 Evaluation of calculation time and accuracy of different approaches.

From: AIMD-Chig: Exploring the conformational space of a 166-atom protein Chignolin with ab initio molecular dynamics

Method

Energy error (kcal/mol)

Mean force error (kcal/mol/Å)

Max force error (kcal/mol/Å)

Time (s) (on 1 CPU thread)

MM

21.72 ± 17.17

22.28 ± 1.87

155.50 ± 39.24

0.013 ± 0.01

PM3

20.55 ± 15.26

16.07 ± 1.20

94.23 ± 14.24

4.86 ± 1.41

DFTB

13.76 ± 10.27

14.52 ± 1.33

89.28 ± 16.83

69.39 ± 35.63

HF

12.43 ± 8.97

13.97 ± 1.34

93.72 ± 21.20

30578.48 ± 4982.21

DFT

—

—

—

24873.84 ± 7862.77

  1. The energy and forces calculated by DFT are set as the ground truth values.
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