[gmx-users] A question on Berendsen NVT ensemble
suzen at theochem.tu-muenchen.de
Wed May 1 20:04:54 CEST 2002
David van der Spoel wrote:
> On Tue, 30 Apr 2002, Lianqing Zheng wrote:
> >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?
How you tried Nose-Hoover?
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