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? Thank you Lin
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