MD trajectories of bulk water and of the water-vacuum interface

This entry provides MD trajectories for bulk water and the water-vacuum interface generated with ab initio molecular dynamics using rVV10 density functional at the temperature of 350 K. In the rVV10 functional, the parameter b is set to 9.3.

本条目提供了在350开尔文温度下，采用rVV10密度泛函（rVV10 density functional）开展从头算分子动力学（ab initio molecular dynamics）模拟所生成的体相水与水-真空界面的分子动力学轨迹。在该rVV10泛函中，参数b被设置为9.3。