[gmx-users] How to keep my box from exploding...
periole at inka.mssm.edu
Fri Apr 25 00:13:00 CEST 2003
> 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 ...
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