Hi,
Yes, you should. As I think we write somewhere in the manual or mdp
file documentation, for Berendsen coupling the time constant refers
to the exponential relaxation time, while for N-H or P-R they
correspond to the period of the fluctuations between the system and
reservoir. Typically I would set them 4-5 times longer than the
Berendsen values.
Cheers,
Erik
On Oct 21, 2007, at 5:35 PM, Hwankyu Lee wrote:
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.
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