[gmx-users] temperature and pressure values
Mark.Abraham at anu.edu.au
Fri Jan 20 23:51:01 CET 2006
Marino Convertino wrote:
> Hi all,
> sorry for the long mail.
> I am performing two different 45ps NPT equilibrations of an oligopeptide
> in water solvent (33157 system atoms), one with a temperature of 350K
> and the second one at 400K.
> Checking the md.log file I find in AVERAGES section:
> - for 400K md: Temperature 4.03243e+02 and Pressure (bar) 2.50459e+00
> - for 350K md: Temperature 3.53436e+02 and Pressure (bar) 1.51139e+00
> Can anyone tell me if this average values are ok for these kind of
Probably. These averages include the start of the simulation which is
almost certainly not in the equilibrium state. Use g_energy to look at
some later fraction of the simulation and you should see better convergence.
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