Department of Computational Biology, University of Pittsburgh, Pennsylvania 15260, USA.
J Chem Phys. 2010 Jul 7;133(1):014110. doi: 10.1063/1.3456985.
We extend the weighted ensemble (WE) path sampling method to perform rigorous statistical sampling for systems at steady state. A straightforward steady-state implementation of WE is directly practical for simple landscapes, but not when significant metastable intermediates states are present. We therefore develop an enhanced WE scheme, building on existing ideas, which accelerates attainment of steady state in complex systems. We apply both WE approaches to several model systems, confirming their correctness and efficiency by comparison with brute-force results. The enhanced version is significantly faster than the brute force and straightforward WE for systems with WE bins that accurately reflect the reaction coordinate(s). The new WE methods can also be applied to equilibrium sampling, since equilibrium is a steady state.
我们将加权集合（WE）路径采样方法扩展到对稳态系统进行严格的统计采样。WE 的直接稳态实现对于简单的景观是直接实用的，但当存在重要的亚稳态中间状态时则不行。因此，我们基于现有思想开发了一种增强型 WE 方案，该方案可加速复杂系统达到稳态。我们将这两种 WE 方法应用于几个模型系统，通过与暴力结果的比较，确认了它们的正确性和效率。对于 WE 箱准确反映反应坐标的系统，增强型版本比暴力和直接 WE 快得多。新的 WE 方法也可以应用于平衡采样，因为平衡是稳态。
