[gmx-users] Re: Warning: pressure scaling more than 1%

[Wissensbund at gmx.net]

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

Wissensbund at gmx.net 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
>