Molecular dynamics simulation
Molecular dynamics simulation
复制标题
分子动力学模拟
DOI：
10.1109/5992.743625
复制
发表时间：
1999-01-01
影响因子：
2.1
通讯作者：
Rapaport, DC
中科院分区：
文献类型：
--
作者：
Rapaport, DC
本文对分子动力学（MD）模拟进行了讨论。MD要求描述分子和作用于分子之间的力；一个著名的例子是伦纳德-琼斯势，其中球形粒子在近距离内相互排斥，但在其他地方相互吸引。MD模拟本身相当于在数千（或更多）时间步上对几百到几百万个粒子的系统的运动方程进行数值积分。粒子在计算过程中所遵循的路径代表了实际的分子轨迹。未来会怎样？MD模拟涵盖了从原子到整个微观结构的长度尺度。事实证明，它能够研究与简单分子和复杂分子有关的广泛现象。它没有许多简化的假设，而这些假设往往主宰着理论和其他建模技术。因此，在做出计算机能力将继续以目前的速度增长的合理推断之后，作者毫不怀疑，MD注定在科学和工程中发挥越来越大的作用。
The article presents a discussion on molecular dynamics (MD) simulation. MD requires a description of the molecules and the forces that act between them; a well known example is the Lennard-Jones potential, in which spherical particles repel one another at close range but otherwise attract. The MD simulation itself amounts to numerically integrating the equations of motion for systems of between a few hundred and a few million particles over many thousand (or more) timesteps. The paths the particles follow during the computation represent actual molecular trajectories. What does the future hold? MD simulation covers length scales ranging from the atomistic to entire microstructures. It has proved capable of studying a broad range of phenomena associated with both simple and complex molecules. It is free of many of the simplifying assumptions that tend to dominate theory and other modeling techniques. So, after making the reasonable extrapolation that computer power will continue to grow at its present rate, the author has little doubt that MD is destined to play an ever-increasing role in both science and engineering.