On 27/02/2012 6:35 PM, zhongjin wrote:
Dear GMX users,
I find that tau_p value is very important to NTP simulation, when I
use tau_p = 1ps, the default value, the box change a lot, only when I
use tau_p = 10 ps, it is OK.
; Pressure coupling
Pcoupl = Parrinello-Rahman
Pcoupltype = semiisotropic
nstpcouple = -1
; Time constant (ps), compressibility (1/bar) and reference P (bar)
tau-p = 10
compressibility = 0 4.5e-5
ref-p = 1.0 1.0
; Scaling of reference coordinates, No, All or COM
refcoord_scaling = No
; Random seed for Andersen thermostat
andersen_seed = 815131
So How to set up tau_p value, is 10 ps acceptable? My system cotain a
CNT membrance in it.
Such values during equilibration are often different for those for
production runs. You should not be using P-R during equilibration, as
you will see in the relevant manual section.
Mark
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