define		=

; Integrator stuff
integrator = md ; steep or md 
dt = 0.002
nsteps =  250000000 ; -1 no maximum
init-step = 0 ; 
continuation = no 

; neighbour search
cutoff-scheme = verlet ; the other is bad
nst-list = 10  ;frequency of update of neighbours, with verlet-buf-tol its a minimum
verlet-buffer-tolerance = 0.005 ; kj/mol/ps might need to put -1. 
ns-type = grid


; Pbc 
pbc = xyz ; xyz or xy 

; Vdw 
rvdw = 1.0
vdwtype = cut-off ; PME or User to look for table /user 
DispCorr = EnerPres ; corrections to energy and pressure or No

;Electrostatic
coulombtype = PME ; User if look for table
rcoulomb = 1.0
pme-order =  4
fourierspacing =  0.1
ewald-rtol = 1.e-5 ; splitting between real and reciprocal
ewald-geometry = 3d ; 3d or 3dc

IMD-group                = non-Water

; T and P 
tcoupl = v-rescale ; none, nose-hoover, v-rescale
nsttcouple = 10 ; 10 if not used 
tc-grps = OCB MOL  Water_and_ions
tau-t = 0.1 0.1 0.1 ; ps
ref-t = 300 300 300 ; K 
pcoupl =  no ;
pcoupltype = isotropic ;
compressibility     = 4.5e-5	            ; isothermal compressibility of water, bar^-1
refcoord-scaling = com
tau-p = 5.0 ; ps 
ref-p = 1.0 ; bar

; Constraints
constraints = all-bonds ; constraints  distances
constraint-algorithm = LINCS ; or SHAKE
lincs_iter	            = 1
lincs_order	            = 4

;Generate velocities
gen_vel		= yes		; assign velocities from Maxwell distribution
gen_temp	= 300		; temperature for Maxwell distribution
gen_seed	= -1		; generate a random seed


; OUTPUT
; Output control
nstenergy	= 1000		; save energies 
nstlog		= 1000		; update log file every 
nstxout  = 500      ; save coordinates every 1.0 ps
                                ; nstxout-compressed replaces nstxtcout

; COM removal . There are more options like removing from groups or the frequency
comm-mode = linear    ; linear, angular (removes linear and angular motion) or none
nstcomm = 100 ; frequency of removal of com motion
nstcalcenergy = 500