[gmx-users] g_energy returns the instantaneous data or the average data?
chihying2008 at gmail.com
Thu Jun 11 01:06:25 CEST 2009
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
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?
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users