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. Author manuscript; available in PMC: 2023 Aug 17.
Published in final edited form as: J Chem Theory Comput. 2023 Jul 13;19(15):5047–5057. doi: 10.1021/acs.jctc.3c00226

Table 5:

Comparative Analysis of Average Iteration Counts for Tests Conducted Without and With Peek Steps. This table provides a contrastive evaluation of the average number of iterations required in tests conducted both without and with the inclusion of peek steps. The left column represents the average iteration count per MD step needed to achieve convergence, while the right column denotes the average time necessary to complete 1000 MD steps.

Convergence Criterion: 10−2
Order1 Order2 Order3
Without Peek 260.40(2.34) 264.67(2.61) 260.93(2.60)
With Peek 258.26(2.23) 251.52(2.11) 245.99(2.10)
Convergence Criterion: 10−3
Order1 Order2 Order3
Without Peek 294.54(3.57) 272.36(2.84) 268.99(2.81)
With Peek 292.74(3.54) 262.32(2.58) 257.71(2.53)
Convergence Criterion: 10−4
Order1 Order2 Order3
Without Peek 330.32(5.05) 296.37(3.80) 292.37(3.74)
With Peek 328.98(5.03) 290.94(3.73) 285.44(3.69)