Interdisciplinary Centre for Advanced Materials Simulation, Ruhr University Bochum, 44780 Bochum, Germany.
J Chem Phys. 2010 Nov 7;133(17):174109. doi: 10.1063/1.3491817.
We introduce a reweighting scheme for the path ensembles in the transition interface sampling framework. The reweighting allows for the analysis of free energy landscapes and committor projections in any collective variable space. We illustrate the reweighting scheme on a two dimensional potential with a nonlinear reaction coordinate and on a more realistic simulation of the Trp-cage folding process. We suggest that the reweighted path ensemble can be used to optimize possible nonlinear reaction coordinates.
我们引入了一种在跃迁界面采样框架中路径集合的重新加权方案。这种重新加权方法允许在任何集体变量空间中分析自由能景观和配分函数投影。我们在一个具有非线性反应坐标的二维势模型和更真实的 Trp-cage 折叠过程模拟上展示了这种重新加权方案。我们建议可以使用重新加权的路径集合来优化可能的非线性反应坐标。
