[gmx-users] Meaningless pressure values: NVT and NVE ensembles

[Francesco Mambretti]

Sure! here it is. Am I missing anything?
Thanks

; RUN CONTROL PARAMETERS

integrator               = md
; Start time and timestep in ps
tinit                    = 0
dt                       = 0.001
nsteps                   = 5000000

; mode for center of mass motion removal
comm-mode                = Linear
; number of steps for center of mass motion removal
nstcomm                  = 1

; OUTPUT CONTROL OPTIONS
; Output frequency for coords (x), velocities (v) and forces (f)
nstxout                  = 0
nstvout                  = 0
nstfout                  = 0
; Output frequency and precision for xtc file
nstxtcout                = 10000
xtc-precision            = 1000
; Output frequency for energies to log file and energy file
nstlog                   = 1000
nstcalcenergy            = 1000
nstenergy                = 1000

;energygrps

; NEIGHBORSEARCHING PARAMETERS
; nblist update frequency
nstlist                  = 1
; ns algorithm (simple or grid)
ns-type                  = grid
; Periodic boundary conditions: xyz (default), no (vacuum)
; or full (infinite systems only)
pbc                      = xyz

;cutoff-scheme
cutoff-scheme = Verlet
verlet-buffer-tolerance = 0.0001

; OPTIONS FOR ELECTROSTATICS AND VDW
; Method for doing electrostatics
coulombtype              = Cut-off
rcoulomb-switch          = 0
coulomb-modifier         = potential-shift
; cutoff 2.5*sigma = 2.5*0.34nm = 0.85nm        2.2*sigma =0.75
rcoulomb                 = 0.75
; Dielectric constant (DC) for cut-off or DC of reaction field
epsilon-r                = 1
; Method for doing Van der Waals
vdw-type                 = Cut-off
vdw-modifier             = potential-shift
; cut-off lengths       
rvdw-switch              = 0
rvdw                     = 0.75
; Apply long range dispersion corrections for Energy and Pressure
DispCorr                 = EnerPres


; OPTIONS FOR WEAK COUPLING ALGORITHMS
; Temperature coupling  
tcoupl                   = No

; Pressure coupling     
Pcoupl                   = No

; GENERATE VELOCITIES FOR STARTUP RUN
gen-vel                  = yes
gen-temp                 = 96
gen-seed                 = 2223