[gmx-users] Re: Press Equilibration

[rama david]

On Tue, Jun 12, 2012 at 4:40 PM, rama david <ramadavidgroup at gmail.com>wrote:

>
> Hi Gromacs Friends,
>
> I did NPT for 100 ps with folowing parameter
>
> ; Temperature coupling is on
> tcoupl        = V-rescale    ; modified Berendsen thermostat
> tc-grps        = Protein Non-Protein    ; two coupling groups - more
> accurate
> tau_t        = 0.1    0.1    ; time constant, in ps
> ref_t        = 310     310    ; reference temperature, one for each group,
> in K
> ; Pressure coupling is on
> pcoupl        = Parrinello-Rahman    ; Pressure coupling on in NPT
> pcoupltype    = isotropic    ; uniform scaling of box vectors
> tau_p        = 2.0        ; time constant, in ps
> ref_p        = 1.0        ; reference pressure, in bar
>
>
> I got foolowing result by using g_energy
>
> Energy                      Average   Err.Est.       RMSD  Tot-Drift
>
> -------------------------------------------------------------------------------
> Pressure                   -3.99675       0.66    518.604   -2.89716  (bar)
>
>
> Is it is right??
> Is the system is equilibrated or I need to give more time ?????
>
 I am worried because of avg is -ve ...
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