[gmx-users] equilibriate a solvent

[X.Periole]

On Sun, 27 Nov 2005 13:04:54 +0800
  "Rongliang Wu" <wurl04 at iccas.ac.cn> wrote:
> Hello gmx-users,
> 
> 	i've generated a waterbox with "genbox -cs -box 4" but 
>after 6 nanoseconds of MD run it still possess a 18.2 bar 
>pressure. my settings in mdp file are as follows:
> nstlist                  = 10
> ns_type                  = grid
> rlist                    = 0.8
> coulombtype              = cut-off
> rcoulomb                 = 1.4
> rvdw                     = 0.8

Why so short ??? vould be the reason for your high 
pressure !!
> tcoupl                   = Berendsen
> tc-grps                  = system
> tau_t                    = 0.1
> ref_t                    = 300
> Pcoupl                   = Berendsen
> Pcoupltype               = semiisotropic
Why semiisotropic and not isotropic or anisotropic ??
> tau_p                    = 0.5
> compressibility          = 0 4.5e-5
> ref_p                    = 1.0 1.0
> gen_vel                  = yes
> gen_temp                 = 300
> gen_seed                 = 173529
> constraints              = all-bonds
> how long will it take to equilibriate?
> 
XAvier