On Tue, Jun 12, 2012 at 4:40 PM, rama david <[email protected]>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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