integrator	= md
dt		= 0.002
nsteps		= 1000

ns_type		= grid
pbc		= xyz

; Interactions
vdwtype		= Cut-off
coulombtype	= PME
DispCorr	= EnerPres
rcoulomb	= 0.9
rlist		= 0.9
rvdw		= 1.4

; Constraints

constraints	= hbonds
constraint_algorithm	= LINCS
unconstrained_start	= yes

; Output control
nstenergy	= 500
nstxout		= 100
nstvout		= 100
nstxtcout	= 10

; Temperature coupling  
Tcoupl                   = berendsen
tc-grps                  = System
tau_t                    = 0.1
ref_t                    = 300

; Pressure coupling     
Pcoupl                   = berendsen
Pcoupltype               = isotropic
tau_p                    = 1.0
compressibility          = 4.5e-5
ref_p                    = 1.0

; Velocity generation
gen_vel			= yes
gen_seed		= -1