title               =  drg_MD
cpp                 =  /usr/bin/cpp 
integrator          =  md
dt                  =  0.001	; ps !
nsteps              =  500000	; total 500ps.
nstcomm             =  1
nstxout             =  1000
nstvout             =  1000
nstfout             =  1000
nstlist             =  10 
pbc                 =  xyz
ns_type             =  grid
rlist               =  0.9
coulombtype	      =  PME
rcoulomb            =  0.9
vdwtype             =  cut-off
rvdw                =  1.0
fourierspacing      =  0.12
fourier_nx		=  0
fourier_ny		=  0
fourier_nz		=  0
pme_order		=  4
ewald_rtol		=  1e-5
optimize_fft		=  yes
; Relative dielectric constant for the medium 
epsilon_r                = 1  ; for water
; Berendsen temperature coupling is on in three groups
Tcoupl              =  berendsen 
tau_t               =  0.1	 
tc_grps	      =  system 
ref_t               =  600	            
; 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 310 K.
gen_vel             =  yes
gen_temp            =  600.0
gen_seed            =  173529
; OPTIONS FOR BONDS    
constraints              = none