[gmx-users] A question on Berendsen NVT ensemble
David van der Spoel
spoel at xray.bmc.uu.se
Tue Apr 30 21:23:10 CEST 2002
On Tue, 30 Apr 2002, Lianqing Zheng wrote:
>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?
You must have very repulsive forces. Have you checked the pressure? Most
likely you are simulating at too high a density (for the model)
Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576, 75123 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://zorn.bmc.uu.se/~spoel
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