[gmx-users] problem with the pressure

[David]

On Fri, 2005-11-25 at 20:58 +0800, Rongliang Wu wrote:
>  
> Hello gmx-users,
>               
> i've made a system of 4 4 4 water
> box using -ci and -nmol,  after
> several nanoseconds of MD the
> system still posseses a pressure of
> about 50 bar(reference pressure is
> 1 bar), and the pressure decresses
> rather slowly, is there any way to
> make the system equalize more
> faster? are the densities of the
> system in gromacs comparable to the
> real ones? will the system come to
> equalibrium aroud the reference
> pressure anyway with long time run
> if the density of the system is
> somewhat large or small?  
> 
> 
> 
> 
Yes it will equilibrate faster if you use a short tau_p.

-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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