[gmx-users] g_energy returns the instantaneous data or the average data?

[Mark Abraham]

Chih-Ying Lin wrote:
> 
> 
> Hi
> I want to calculate the pressure and the energy for the system.
> 
> 
> my .mdp file is as follows; writing out the energy and coordinates per 1000 steps.
> 
> nstenergy = 1000   ; Writing out energy information every step
> nstxtcout = 1000   ; Writing coordinates every step
> 
> 
> After entering g_energy command,
> the pressure and the energy are calculated.
> 
> Are the pressure and the energy calculated for the instantanous pressure and energy 
> 
> on the time point of the 1000th, 2000th ....... time step ?
> 
> Or, the pressure and the energy are averagely calculated over the time period 0-1000, 1001-2000.....time steps? 
> 
> Which one is true?

Both. See Appendix C.

Mark