[gmx-users] Nose-Hoover NPT ensemble problem

[David van der Spoel]

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: 
>http://bbs.resnet.rochester.edu/~jeckle/md/npt1.jpg
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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