[gmx-users] Press Equilibration

[rama david]

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 ?????
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20120612/b25f5ad7/attachment.html>