适用于化学体系分子动力学模拟的开关势有效能量和动量守恒算法
Effective conservation of energy and momentum algorithm using switching potentials suitable for molecular dynamics simulation of thermodynamical systems
摘要：
在通过切换机制从一个2-体势到另一个的交叉过程中，如可能应用于键形成附近的建模（化学）反应中，由于有限步长，将发生能量违规，该步长通过数值（例如Verlet）积分确定粒子相对于未键合状态的潜在相互作用的轨迹。这个问题可以通过一种算法来解决，该算法保留了系统每次移动的坐标，但通过确保动力学中的能量和动量守恒来校正能量差异。该算法进行了测试的滞后回线反应模型与没有执行的算法。测试包括检查从MD模拟箱流出的能量流率;在平衡态下，不应观察到实验误差范围内的净流率。盒子的温度和压力在这些量的波动范围内也应该是不变的。它表明，该算法满足这些标准。
英文摘要：
During a crossover via a switching mechanism from one 2-body potential to another as might be applied in modeling (chemical) reactions in the vicinity of bond formation, energy violations would occur due to finite step size which determines the trajectory of the particles relative to the potential interactions of the unbonded state by numerical (e.g. Verlet) integration. This problem is overcome by an algorithm which preserves the coordinates of the system for each move, but corrects for energy discrepancies by ensuring both energy and momentum conservation in the dynamics. The algorithm is tested for a hysteresis loop reaction model with an without the implementation of the algorithm. The tests involve checking the rate of energy flow out of the MD simulation box; in the equilibrium state, no net rate of flows within experimental error should be observed. The temperature and pressure of the box should also be invariant within the range of fluctuation of these quantities. It is demonstrated that the algorithm satisfies these criteria.
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