integrator = md
dt=0.002
constraints=all-bonds
constraint_algorithm=LINCS
nsteps = 50000
emtol = 1
emstep = 0.01
nstlist = 5
nstxout = 500
nstvout = 500
nstlog = 500
nstenergy = 20 
nstxtcout = 20
ns_type = grid
pbc = xyz
rlist = 0.9
coulombtype = PME
fourierspacing = 0.12
pme_order=4
ewald_rtol=1e-5
rcoulomb = 0.9
vdwtype = cut-off
rvdw = 0.9

tcoupl = Berendsen
tc_grps = system
tau_t = 0.1 
ref_t = 298.15 

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