md.mdp

integrator               = md
dt                       = 0.02 
nsteps                   = 100000000
nstxout                  = 0 
nstvout                  = 0
nstfout                  = 0
nstlog                   = 1000 
nstxout-compressed       = 1000
compressed-x-precision   = 100

cutoff-scheme            = Verlet
nstlist                  = 20
ns_type                  = grid
pbc                      = xyz
verlet-buffer-tolerance  = 0.005

coulombtype              = reaction-field 
rcoulomb                 = 1.1
epsilon_r                = 15    ; 2.5 (with polarizable water)
epsilon_rf               = 0
vdw_type                 = cutoff  
vdw-modifier             = Potential-shift-verlet
rvdw                     = 1.1

tcoupl                   = v-rescale 
tc-grps                  = Protein Other 
tau-t                    = 1.0 1.0 
ref-t                    = 300 300 
continuation             = yes
gen-vel                  = no
Pcoupl                   = parrinello-rahman 
Pcoupltype               = isotropic
tau-p                    = 12.0
compressibility          = 3e-4
ref-p                    = 1.0