Department of Chemical and Biomolecular Engineering, Clemson University, Clemson, South Carolina 29634, USA.
J Chem Phys. 2019 Jan 14;150(2):024103. doi: 10.1063/1.5063358.
Many rare event transitions involve multiple collective variables (CVs), and the most appropriate combination of CVs is generally unknown . We thus introduce a new method, contour forward flux sampling (cFFS), to study rare events with multiple CVs simultaneously. cFFS places nonlinear interfaces on-the-fly from the collective progress of the simulations, without any prior knowledge of the energy landscape or appropriate combination of CVs. We demonstrate cFFS on analytical potential energy surfaces and a conformational change in alanine dipeptide.
许多罕见事件转变涉及多个集体变量（CVs），而最适当的 CVs 组合通常是未知的。因此，我们引入了一种新方法——轮廓前向通量采样（cFFS），用于同时研究具有多个 CVs 的罕见事件。cFFS 从模拟的集体进展中实时放置非线性界面，而无需事先了解能量景观或适当的 CVs 组合。我们在分析势能表面和丙氨酸二肽构象变化上展示了 cFFS。
