[求助] 在nve系宗下发生温飘已有3人参与

3楼: Originally posted by brucefan at 2017-06-02 21:39:35
Usually it's because the equilibration stage is not long enough (There can be many other reasons, though).
What is your time step and how many steps for the NVT and NPT runs?

7楼: Originally posted by brucefan at 2017-06-05 15:15:12
The time step might be too large. try smaller values, such as 0.2 fs or even 0.1 fs....

9楼: Originally posted by 11B329 at 2017-06-08 08:57:53
如果先在nvt下弛豫再在nve下弛豫，应该是会有温度的变化的。nvt的时候，密度定了(势能定了)，平衡以后体系的温度却是热浴的温度，这个温度是可以随便定的。nvt平衡以后的体系总能最后不变，拿到nve下弛豫时，因为这 ...

10楼: Originally posted by sdwawa at 2017-06-09 10:27:10
温度升高说明有势能转变成了动能。要看一下界面结构，是否发生了变化。