论文标题
同质体内合奏的二维模拟回火，并以快速的体重确定
Two-dimensional simulated tempering for the isobaric-isothermal ensemble with fast on-the-fly weight determination
论文作者
论文摘要
我们提出了一种方法，以扩展快速的即时重量确定方案，以模拟调速到二维空间不仅包括温度，还包括压力。在模拟的回火模拟中，根据梯形规则，对温度更高和压力更新的重量参数独立自我更新。为了测试算法的有效性，我们将提出的方法应用于明确水的肽，Chignolin。将所有权重参数设置为零后，在模拟过程中快速确定权重参数。模拟在整个温度压力空间中实现了均匀的随机行走。
We propose a method to extend the fast on-the-fly weight determination scheme for simulated tempering to two-dimensional space including not only temperature but also pressure. During the simulated tempering simulation, weight parameters for temperature-update and pressure-update are self-updated independently according to the trapezoidal rule. In order to test the effectiveness of the algorithm, we applied our proposed method to a peptide, chignolin, in explicit water. After setting all weight parameters to zero, the weight parameters were quickly determined during the simulation. The simulation realised a uniform random walk in the entire temperature-pressure space.
