Dear gmx-users.
It is a pity no one wanted to help me,
but I have found the answer by myself
and want to share it with you...
For the problem with the pressure scaling
more than 1% I can recommend to use the
following link:
http://wiki.gromacs.org/index.php/error
After increasing the tau_p up to 1.0 ps
the Simulation worked very well...
Sincerely,
Mark
[EMAIL PROTECTED] wrote:
Dear gmx-user.
I try to start simulating bilayer membrane systems for which I need to
set the pressure coupling semiisotropic...
After processing mdrun I get quite a lot of WARNINGs telling:
Warning: pressure scaling more than 1%
Does this mean that I did not run the energy minimization long enough
and there are some high forces? Is there something else that I am
doing wrong?
In my mdp file, the pressure coupling looks like:
; Pressure coupling
Pcoupl = berendsen
Pcoupltype = semiisotropic
; Time constant (ps), compressibility (1/bar) and reference P (bar)
tau_p = 0.2 0.2
compressibility = 4.5e-5 4.5e-5
ref_p = 1.0 1.0
Thanx,
Mark
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