MOLECULAR-DYNAMICS FREE-ENERGY CALCULATION IN 4 DIMENSIONS
MOLECULAR-DYNAMICS FREE-ENERGY CALCULATION IN 4 DIMENSIONS
复制标题
DOI：
10.1063/1.467765
复制
发表时间：
1994-07-15
影响因子：
4.4
通讯作者：
VANGUNSTEREN, WF
中科院分区：
文献类型：
--
作者：
BEUTLER, TC;VANGUNSTEREN, WF
提出了一种通过分子系统的分子动力学模拟计算自由能差的新方法。该方法的主要特点是三维物理空间被进一步的维度增强。这使得系统能够绕过三维空间中的能量障碍。当模拟物理（三维）状态时，沿第四个坐标的动力学与用原始三个坐标描述的动力学是解耦的。在此介绍的方法中，物理状态之间的自由能差异是使用导致所有四个维度的动力学耦合的状态的路径来确定的。由于四个维度的势垒降低，当低自由能物理状态被高势垒分开时，可以预期效率的提高。该方法通过应用于原子液体进行测试。
A new method for the calculation of free energy differences by molecular dynamics simulations of molecular systems is presented. The main characteristic of the method is that the three-dimensional physical space is augmented by a further dimension. This allows the system to circumvent energy barriers in three-dimensional space. When simulating physical (three-dimensional) states, the dynamics along the 4th coordinate is uncoupled from the dynamics described with the original three coordinates. In the method presented here, free energy differences between physical states are determined using pathways leading over states where the dynamics along all four dimensions are coupled. Due to the barrier lowering in four dimensions, an increase of efficiency can be expected when low free energy physical states are separated by high barriers. The method is tested by application to an atomic liquid.