[gmx-users] tau-p value

zhongjin zhongjin1000 at yahoo.com.cn
Mon Feb 27 08:35:46 CET 2012

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.
      Zhongjin He
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