[gmx-users] tau-p value
Mark.Abraham at anu.edu.au
Mon Feb 27 10:08:12 CET 2012
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.
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