Steady-state simulations using weighted ensemble path sampling
Steady-state simulations using weighted ensemble path sampling
复制标题
DOI：
10.1063/1.3456985
复制
发表时间：
2010-07-07
影响因子：
4.4
通讯作者：
Zuckerman, Daniel M.
中科院分区：
文献类型：
--
作者：
Bhatt, Divesh;Zhang, Bin W.;Zuckerman, Daniel M.
我们扩展了加权系综（WE）路径抽样方法，以执行严格的统计抽样系统在稳态。一个简单的稳态实现我们是直接实用的简单的景观，但不存在显着的亚稳态中间状态。因此，我们开发了一个增强的WE计划，建立在现有的想法，加速实现复杂系统的稳定状态。我们适用于我们的方法，几个模型系统，确认其正确性和效率的比较与蛮力的结果。对于具有精确反映反应坐标的WE仓的系统，增强版本比蛮力和直接WE明显更快。新的WE方法也可以应用于平衡采样，因为平衡是一个稳定的状态。(C)2010年美国物理学会。[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. (C) 2010 American Institute of Physics. [doi:10.1063/1.3456985]