[gmx-users] equilibriate a solvent

[Rongliang Wu]

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
tcoupl                   = Berendsen
tc-grps                  = system
tau_t                    = 0.1
ref_t                    = 300
Pcoupl                   = Berendsen
Pcoupltype               = semiisotropic
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?
 

Thanks!

Regards!
                    
Sincerely,

Rongliang Wu
State Key Laboratory
of Polymer Physics and Chemistry
Center of Molecular Science
Institute of Chemistry
Chinese Academy of Sciences
 				

　　　　　　　　　　wurl04 at iccas.ac.cn
　　　　　　　　　　2005-11-27