论文标题
使用随机细胞重新制定压力控制
Pressure control using stochastic cell rescaling
论文作者
论文摘要
分子动力学模拟需要在恒压下进行barostats。通常的配方是首先采用Berendsen Barostat，它在平衡方面表现出一阶宽松的效率，但会导致体积不正确，然后是第二阶或蒙特卡洛·巴罗斯塔（Monte Carlo Barostat）进行生产运行。在本文中，我们引入了随机细胞重新缩放，这是一种一阶的barostat，通过包括合适的噪声项来采样正确的体积波动。该算法显示出与等同机集成兼容的体积波动，并在膜模拟上测试了其各向异性变体。随机细胞重新恢复可以直接在现有代码中实现，并且可以在平衡和生产阶段有效地使用。
Molecular dynamics simulations require barostats to be performed at constant pressure. The usual recipe is to employ the Berendsen barostat first, which displays a first-order volume relaxation efficient in equilibration but results in incorrect volume fluctuations, followed by a second order or Monte Carlo barostat for production runs. In this paper, we introduce stochastic cell rescaling, a first-order barostat that samples the correct volume fluctuations by including a suitable noise term. The algorithm is shown to report volume fluctuations compatible with the isobaric ensemble and its anisotropic variant is tested on a membrane simulation. Stochastic cell rescaling can be straightforwardly implemented in existing codes and can be used effectively both in equilibration and in production phases.
