[gmx-users] (no subject)

X.Periole X.Periole at rug.nl
Mon Nov 28 09:43:57 CET 2005

On Mon, 28 Nov 2005 16:23:21 +0800
  "Rongliang Wu" <wurl04 at iccas.ac.cn> wrote:
> Hello gmx-users,
> 	i generated small boxes of about 2 2 2, but when 
>running Md i get the warnings like "pressure scaling more 
>than 1%"and the temperature goes up to 600 or more, but 
>after a generated larger boxes of 4 4 4, the warnings are 
>no where to be found, and everything seems to go well

a box 2 2 2 is pretty small !! In anyways the simulation 
a box of water is pretty straighforward. If you get so 
troubles there is certainly a trivial problem that you
introduce. The cutoff of the vdw interactions at 0.8 nm
is one possibility. May be you get a standard file of
MD in gromacs and check the basic parameters for Temp, 
cutoffs ... and it should work.


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