标题: 变温MD模拟时，SMASS设置的疑惑 [打印本页] 作者Author: yeahhanpei 时间: 2019-2-21 12:02 标题: 变温MD模拟时，SMASS设置的疑惑 最近看本方向的升温模拟，按道理升温时温度是变的，但是该领域很文献都提到采用NVT系综“The simulations were carried out in a canonical ensemble (i.e., constant number of particle, constant volume, and constant temperature (NVT) ensemble) under periodic boundary conditions. The temperature was controlled by the Nose–Hoover thermostat。” 升温速率为20~30K/ps。