[gmx-users] Inaccurate pressure readings

Denny Frost dsfrost at cableone.net
Thu Jan 20 23:06:33 CET 2011

I am running a variety of NPT simulations with polar, non-polar, and ionic
compounds.  Although my results for density agree well with experimental
values, the pressures I get from g_energy are off by 1 to 3 orders of
magnitude.  In the log file, the pressure fluctuates around a lot from -400
to 400 bar, which seems to be normal according to other posts on this list,
but the average (which is what g_energy gives me) is not 1.0 bar, as I
specified.  Does anyone know how to correct this problem?

Pressure coupling parameters:
Pcoupl              =  berendsen
pcoupltype          =  isotropic
tau_p                   =  1.0
ref_p                   =  1.0
compressibility     =  4.5e-5
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