# 采样质量与不确定性：方法参考

Grossfield A, Patrone PN, Roe DR, Schultz AJ, Siderius DW, Zuckerman DM.
Best Practices for Quantification of Uncertainty and Sampling Quality in Molecular Simulations [Article v1.0].
Living Journal of Computational Molecular Science, 2018, 1(1):5067.
DOI: 10.33011/livecoms.1.1.5067.

[NIST作者机构发布页](https://www.nist.gov/publications/best-practices-quantification-uncertainty-and-sampling-quality-molecular-simulations)

该文强调需量化并沟通分子模拟的采样质量和统计不确定性。本页面的颜色规则是针对当前48条预筛候选的事后探索性规则，并非该文提出或验证的阈值；不能用颜色替代采样评估、独立重复或实验亲和力测量。