[gmx-users] temperature and pressure values

[Mark Abraham]

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 
> simulations?

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.

Mark