多反应通道的加权包络路径采样
Weighted Ensemble Path Sampling for Multiple Reaction Channels
摘要：
寻找和采样分子跃迁的多个反应通道仍然是物理化学中的一个重要挑战。在这里，我们表明，加权集成（WE）路径采样方法可以很容易地采样多个通道。在第一个测试中，我们和过渡路径采样方法都适用于二维模型的潜力。该比较解释了为什么加权系综方法不会被困在一个通道中。然后，我们的方法是用来采样的全过渡路径合奏隐式溶剂化丙氨酸二肽在两个不同的温度。合奏是足够的质量，允许量化的分数重要性的每个通道，即使在T= 300 K时，蛮力模拟是昂贵的。
英文摘要：
Finding and sampling multiple reaction channels for molecular transitions remains an important challenge in physical chemistry. Here we show that the weighted ensemble (WE) path sampling method can readily sample multiple channels. In a first test, both the WE and transition path sampling methods are applied to two-dimensional model potentials. The comparison explains why the weighted ensemble approach will not be trapped in one channel. The WE approach is then used to sample the full transition path ensemble in implicitly solvated alanine dipeptide at two different temperatures. The ensembles are of sufficient quality to permit quantification of the fractional importance of each channel, even at T=300K when brute-force simulation is prohibitively expensive.
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