[gmx-users] time constants for the Parrinello-Rahman/nose-hoover coupling
Hwankyu Lee
leehk at umich.edu
Sun Oct 21 17:35:00 CEST 2007
Dear GMX-users,
I'm simulating lipid bilayer, and since fluctuation is important for
the study of undulation and area compressibility (Ka), I'm also
applying the Parrinello-Rahman and nose-hoover for the pressure and
temperature couplings. When I use the Berendsen, time constants are
like below. When I use the PR, do I need to change time constants?
Thank you for your time and help in advance.
----------------
tcoupl = Berendsen
; Groups to couple separately = tc-grps = DPP W ; Time
constant (ps) and reference temperature (K) = tau_t
= 0.5 0.5
ref_t = 323 323
; Pressure coupling = Pcoupl = Berendsen
Pcoupltype = Semiisotropic
; Time constant (ps), compressibility (1/bar) and reference P (bar) =
tau_p = 1.2 1.2 compressibility = 5e-5
5e-5 ref_p = 1.0 1.0 ------------------
best,
Hwankyu.
More information about the gromacs.org_gmx-users
mailing list