[gmx-users] why do I have a "pressure scaling more than 1%" warning?

[David van der Spoel]

On Thu, 13 Dec 2001 nicolis at guideo.fr wrote:

>Tcoupl              =  berendsen
>tc-grps             =  TLF      SOL
>tau_t               =  0.1      0.1
>ref_t               =  300      300
>Pcoupl              =  berendsen
>Pcoupltype          =  isotropic
>tau_p               =  0.5
>compressibility     =  4.5e-5
>ref_p               =  1.0
>
>I tried to begin with or without initial velocities but it makes no difference.
>Is it a serious problem? And how to avoid it?
It means your pressure coupling is too fast. Increase the tau_p to at
least 1 ps.


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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