title       = NVE Production
; Run parameters
integrator  = md        ; leap-frog integrator
nsteps      = 10000        ;
dt          = 0.0005     ; in ps
; Output control
nstxout     = 500       ; save coordinates every 1.0 ps
nstvout     = 500       ; save velocities every 1.0 ps
nstenergy   = 500       ; save energies every 1.0 ps
nstlog      = 500       ; update log file every 1.0 ps
; Bond parameters
continuation            = yes        ; if no => first dynamics run
; Neighborsearching
cutoff-scheme   = Verlet
ns_type         = grid      ; search neighboring grid cells
nstlist         = 10        ; 20 fs, largely irrelevant with Verlet scheme
rcoulomb        = 0.7113990804113833        ; short-range electrostatic cutoff (in nm)
rvdw            = 0.7113990804113833        ; short-range van der Waals cutoff (in nm)
; Electrostatics
coulombtype     = PME       ; Particle Mesh Ewald for long-range electrostatics
pme_order       = 4         ; cubic interpolation
fourierspacing  = 0.16      ; grid spacing for FFT
; Temperature coupling is off
tcoupl    = no             ; modified Berendsen thermostat

; Pressure coupling is off in NVE simulation
pcoupl            = no     ; Pressure coupling on in NPT


; Periodic boundary conditions
pbc     = xyz       ; 3-D PBC
; Dispersion correction
DispCorr    = EnerPres  ; account for cut-off vdW scheme
; Velocity generation
gen_vel     = no        ; Velocity generation is off