标题： 分子动力学轨迹的贝尔-埃文斯-波拉尼原理及其对全局优化的影响 显示英文标题

标题： A Bell-Evans-Polanyi principle for molecular dynamics trajectories and its implications for global optimization

摘要： 贝尔-埃文斯-波拉尼原理适用于沿反应坐标经过过渡态进行的化学反应，该原理被扩展到分子动力学轨迹，这些轨迹通常不会在精确的过渡态处穿过初始和最终局部极小值之间的划分表面。 我们的分子动力学贝尔-埃文斯-波拉尼原理指出，低能分子动力学轨迹比高能轨迹更有可能进入低能局部极小值的吸引盆地。 在基于分子动力学的全局优化方案中，我们的分子动力学贝尔-埃文斯-波拉尼原理意味着，使用低能轨迹在找到全局最小值之前需要访问的可区分局部极小值的数量比使用高能轨迹时要少。 显示英文摘要

摘要： The Bell-Evans-Polanyi principle that is valid for a chemical reaction that proceeds along the reaction coordinate over the transition state is extended to molecular dynamics trajectories that in general do not cross the dividing surface between the initial and the final local minima at the exact transition state. Our molecular dynamics Bell-Evans-Polanyi principle states that low energy molecular dynamics trajectories are more likely to lead into the basin of attraction of a low energy local minimum than high energy trajectories. In the context of global optimization schemes based on molecular dynamics our molecular dynamics Bell-Evans-Polanyi principle implies that using low energy trajectories one needs to visit a smaller number of distinguishable local minima before finding the global minimum than when using high energy trajectories.