Convergence criteria for single-step free-energy calculations: the relation between the Π bias measure and the sample variance

Author:

Wang Meiting12ORCID,Mei Ye345ORCID,Ryde Ulf2ORCID

Affiliation:

1. School of Medical Engineering & Henan International Joint Laboratory of Neural Information Analysis and Drug Intelligent Design, Xinxiang Medical University, Xinxiang 453003, China

2. Department of Computational Chemistry, Lund University, Chemical Centre, P.O. Box 124, SE-221 00 Lund, Sweden

3. State Key Laboratory of Precision Spectroscopy, School of Physics and Electronic Science, East China Normal University, Shanghai 200241, China

4. NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062, China

5. Collaborative Innovation Center of Extreme Optics, Shanxi University, Taiyuan, Shanxi 030006, China

Abstract

We study convergence of single-step exponential averaging and how it depends on the standard deviation of the energy difference and Kofke's bias measure Π. We suggest a practical procedure to decide the sample size to obtain converged free energies.

Funder

National Natural Science Foundation of China

Vetenskapsrådet

China Scholarship Council

Shanghai Municipal Education Commission

Lunds Universitet

Foundation of Henan Educational Committee

Publisher

Royal Society of Chemistry (RSC)

Cited by 1 articles. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献

1. Convergence-Adaptive Roundtrip Method Enables Rapid and Accurate FEP Calculations;Journal of Chemical Theory and Computation;2024-09-05

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