[gmx-users] parinello-rahman coupling

lorix Loris.Moretti at pharm.unige.ch
Tue Mar 27 12:43:24 CEST 2007

Dear gmx-users,

I am a new one...
coming to the point...I am simulating in parallel different 
configurations and settings of a protein
around 300 residues large plus approximately 12000 water molecules.
I am simulating NPT with berendsen for P and T to equilibrate over 100 
ps and then the simulation
for several ns (5-20) with nose-hoover for T and parinello-rahman for P.
But in the last step I cannot find a value for tau_p to maintained and 
average of 1 bar.
Reducing the tau_p value (0.06, 0.05 and 0.01) I get many messages in 
the log file like:

Grid: 11 x 10 x 9 cells
Grid: 11 x 11 x 9 cells

and then the simulation stops randomly without any messages besides the 
lam-mpi ones.

does anyone have ideas?



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