[gmx-users] A question on Berendsen NVT ensemble

[Lianqing Zheng]

Dear all:

This is a problem on Berendsen NVT ensemble which appeared in my MD code.
I found the equilibrium temperature is dependent on parameter Tao_T: the
larger Tao_T, the higher the final temperature the system reaches. For
example, the T I expect the system to reach is 7000K, however it reaches
10000K when Tao_T is 0.1ps, 7200K when Tao_T=0.01ps, 7100K when
Tao_T=0.005ps. The time step is 0.001ps.

Do you have any insight on what's going wrong with my code?

Thanks!

Lianqing Zheng