[gmx-users] Nose-Hoover NPT ensemble problem

David van der Spoel spoel at xray.bmc.uu.se
Tue May 7 00:16:37 CEST 2002

On Mon, 6 May 2002, Lianqing Zheng wrote:

>Dear all:
>When I simulate a system of SiO2 (1536 atoms in a cubic of 2.8664nm) using
>Nose-Hoover NPT algorithm, the oscillations of volume, volume velocity and
>acceleration get faster and faster, and finally crash the program. At the
>following is an example: 
Andersen thermostat fluctuates more often I think, berendsen with
sufficiently large tau_p should be well behaved. Maybe you shoul start
with an NVT sim and measure the pressure.

>This problem is in my own code, not in Gromacs. Do you have any idea about
>what is wrong?
What do you mean your own code. Is this not gromacs' mdrun?

Groeten, David.
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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