title               =  fws 
cpp                 =  /usr/bin/cpp 
constraints         =  all-bonds
integrator          =  md
dt                  =  0.002	; ps !
nsteps              =  15000000	; total 30 ns
nstcomm             =  1
nstxout             =  500
nstvout             =  1000
nstfout             =  0
nstlist             =  100
nstlog              =  100
nstenergy           =  10
ns_type             =  grid
rlist               =  0.9      ; nm
coulombtype	    =  PME
rcoulomb            =  0.9      ; nm 
rvdw                =  1.4
fourierspacing		=  0.12
fourier_nx		=  0
fourier_ny		=  0
fourier_nz		=  0
pme_order		=  4
ewald_rtol		=  1e-5
optimize_fft		=  yes
; Berendsen temperature coupling is on in three groups
Tcoupl              =  berendsen
tau_t               =  0.1	0.1   
tc_grps		    =  protein	other   
ref_t               =  300	300   
; Pressure coupling is on
Pcoupl              =  berendsen
pcoupltype          =  isotropic
tau_p               =  0.5
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