[gmx-users] How to keep my box from exploding...

[Xavier Periole]

> temperature coupling = berendsen
> ref-t = 5 5 5 5
> tau-t = .1 .1 .1 .1

I don't think it is a good idea to couple your protein
in two different baths for the temperature. A good reason ?

> 
> pressure coupling = berendsen
> ref-p = 1.0 1.0 1.0 1.0
> compressibility = 4e-5 4e-5 4e-5 4e-5
> tau-p = .1 .1 .1 .1
> 

The coupling of the temperature do not decompose on different
groups but on different directions (x, y ,z). You have to
define the type of coupling: isotropic, an-isotropic etc ...
Check the manual for the values you need ...

Xavier