integrator              = sd                   ; Langevin integrator
dt                      = 0.002
nsteps                  = 5000000               ; 5,000,000 * 2fs = 10 ns 
nstlog                  = 1000
nstxout                 = 5000
nstvout                 = 5000
nstxout-compressed      = 2500
nstfout                 = 5000
nstcalcenergy           = 100
nstenergy               = 1000
;
cutoff-scheme           = Verlet
nstlist                 = 20
rlist                   = 1.2
coulombtype             = pme
rcoulomb                = 1.2
vdwtype                 = Cut-off
vdw-modifier            = Force-switch
rvdw_switch             = 1.0
rvdw                    = 1.2
;
tc_grps                 = PROT    SOL_ION
tau_t                   = 10.0     10.0
ref_t                   = 300.0 300.0
;
constraints             = h-bonds
constraint_algorithm    = LINCS
continuation            = yes
;
nstcomm                 = 100
comm_mode               = linear
comm_grps               = PROT SOL_ION
;
DispCorr                = no