integrator = md
nsteps = 1000000
dt = 0.002
constraints = all-bonds
constraint_algorithm = LINCS
nstlist = 5
rlist = 0.9
coulombtype = PME
fourierspacing = 0.12
pme_order = 4
ewald_rtol = 1e-5
rcoulomb = 0.9
vdw-type = cut-off
rvdw = 0.9 
nstenergy = 20
nstxtcout= 20
nstxout = 500
nstvout = 500
nstlog = 500 

tcoupl = Berendsen
tau-t = 0.1 
ref-t = 298.15 
tc-grps = system

pcoupl = Berendsen
pcoupltype = isotropic
ref-p = 1.01325
tau-p = 1.0
compressibility = 4.5e-5