constraints		= all-bonds
integrator		= md
dt			= 0.002 	; ps !
nsteps			= 500000	; total 1000 ps.
nstcomm			= 10
nstxout			= 500		; collect data every 1 ps
nstvout			= 0
nstfout			= 0
nstlist			= 10
ns_type			= grid
rlist			= 1.0
coulombtype		= PME
rcoulomb		= 1.0
vdwtype			= cut-off
rvdw			= 1.4
pme_order		= 4
ewald_rtol		= 1e-5
optimize_fft		= yes
DispCorr		= no		; Berendsen temperature coupling is on
Tcoupl			= v-rescale
tau_t			= 0.1		
tc-grps			= protein	
ref_t			= 300		
Pcoupl			= parrinello-rahman
Pcoupltype		= isotropic
tau_p			= 1.0
compressibility		= 4.5e-5
ref_p			= 1.0		; Generate velocites is on at 300 K.
gen_vel			= yes
gen_temp		= 300.0
gen_seed		= 173529