使用加权系综路径采样的稳态模拟
Steady-state simulations using weighted ensemble path sampling
摘要：
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。简单的稳态实现我们是直接实用的简单景观，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，加速实现稳态复杂系统。我们应用这两种方法，我们的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。
英文摘要：
We extend the weighted ensemble (WE) path sampling method to perform rigorous statistical sampling for systems at steady state. The 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.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
