论文标题
温度及其在分子动力学模拟中的控制
Temperature and its control in molecular dynamics simulations
论文作者
论文摘要
最早的分子动力学模拟依赖于解决牛顿或同等的系统运动方程式。尽管在这些模拟中保留了总能量，但在教学上非常重要，但它们与现实生活实验缺乏任何关系，因为这些测试中的大多数都是在允许能量交换的恒定温度环境中进行的。因此，在分子动力学的框架内，需要修改牛顿进化方程，以使系统与周围环境之间的能量交换。允许能量交换的主要动机是控制系统的温度。根据温度的控制以及对运动方程，不同的演化方程或恒温算法的修改。这项工作回顾了通过确定性算法控制温度的最新发展。我们强调了算法，它们的优势和缺点背后的物理基础，以及整合运动方程的数值方法。评论以与恒温动态有关的开放性问题进行了简要讨论。
The earliest molecular dynamics simulations relied on solving the Newtonian or equivalently the Hamiltonian equations of motion for a system. While pedagogically very important as the total energy is preserved in these simulations, they lack any relationship with real-life experiments, as most of these tests are performed in a constant temperature environment that allows energy exchanges. So, within the framework of molecular dynamics, the Newtonian evolution equations need to be modified to enable energy exchange between the system and the surroundings. The prime motive behind allowing energy exchange is to control the temperature of the system. Depending on the temperature being controlled and the modifications made to the equations of motion, different evolution equations, or thermostat algorithms, can be obtained. This work reviews the recent developments in controlling temperature through deterministic algorithms. We highlight the physical basis behind the algorithms, their advantages, and disadvantages, along with the numerical methods to integrate the equations of motion. The review ends with a brief discussion on open-ended questions related to thermostatted dynamics.
