[gmx-users] g_energy => both instantaneous and average

[Chih-Ying Lin]

Hi
I have read throught the Appendix C.
The following is the .mdp file.


Type the command
g_energy -f abc-NVT500.edr -o abc-NVT500.xvg

choose Pressure


Based on my understanding of the Appendix C =>
g_energy will print out the instantaneous Pressure every 1000 step and
save it into abc-NVT500.xvg. There are overall 250 instantaneous
Pressure recorded.
 (overall steps = 250000=> 250000/1000=250)



And, the average pressure is shown on the screen.
the average pressure = (sum of the 250 instantanous pressure) / 250

Also , the value of RMSD  Fluct.  Drift  Tot-Drift  are also
calculated from the 250 instantaneous pressure?


Is anything wrong above ?

Thank you
Lin



; RUN CONTROL PARAMETERS
integrator               = md
tinit                    = 0       ; Starting time
dt                       = 0.002   ; 2 femtosecond time step for
integration
nsteps                   = 250000 ; 500 picoseconds total simulation time
comm_mode                = Linear  ; Removing overall translations from
the system
nstcomm                  = 1       ; ... and doing so every step

; OUTPUT CONTROL OPTIONS
nstxout                  = 1000 ; Writing full precision coordinates
every nanosecond
nstvout                  = 0     ; Writing velocities every nanosecond
nstfout                  = 0     ; Not writing forces
nstlog                   = 0     ; Writing to the log file every step
nstenergy                = 1000   ; Writing out energy information every step
nstxtcout                = 1000   ; Writing coordinates every step
xtc_precision            = 1000  ; Floating point number to integer
scaling
xtc-grps                 = System
energygrps               = Protein Non-Protein