;define          = 

; Running
integrator               = md
;nsteps                   = 50000000 ; 100 ns
nsteps			  = 5000
dt                       = 0.002

; Output options
; ===================================================================
comm_mode = linear; Linear: Remove center of mass translation
comm_grps = system; group(s) for center of mass motion removal, default is the whole system
nstxout                  = 0
nstvout                  = 0
nstfout                  = 0
nstxtcout                = 100 ; frequency to write coordinates to xtc trajectory 
nstlog                   = 0
nstenergy                = 0

; Constraints
; ===================================================================
constraints              = hbonds; standard spc/e: 3 lengths -> also angle fixed
;constraint-algorithm     = SHAKE; compare to LAMMPS

; neighbor searching
; ===================================================================
;cutoff-scheme = verlet; use new Verlet cut-off scheme
ns_type                  = grid
nstlist                  = 10; no influence on accurracy?
pbc                      = xyz

rcoulomb  = 0.9; distance for the Coulomb cut-off
rlist     = 0.9; cut-off distance for the short-range neighbor list - with Verlet ignored!
rvdw      = 0.9; distance for the LJ or Buckingham cut-off

; Electrostatics
; ===================================================================
coulombtype     = pme
fourierspacing  = 0.1; This should give an accuracy of about 2-3*10^-4
pme-order       = 4;

; VdW
; ===================================================================
vdw-type      = Cut-off
;vdw-modifier  = Potential-shift
;vdw-modifier  = None
;DispCorr      = EnerPres ; do dispersion correction
DispCorr      = no

; group(s) to write to energy file 
energygrps               = SOL

tcoupl                   = v-rescale
tc_grps                  = SOL
tau_t                    = .5
ref_t                    = 300

gen-vel = no