title               =  restraining
warnings            =  10
cpp                 =  /lib/cpp
define              =  -DPOSRES
constraints         =  all-bonds
integrator          =  md
dt                  =  0.001
nsteps              =  20000
constraint_algorithm  = shake
shake_tol           = 0.0001
nstcomm             =  1
comm_mode           =  Linear
comm_grps           =  protein
nstxout             =  250
nstvout             =  1000
nstfout             =  0
nstlog              =  10
nstenergy           =  10
nstlist             =  5
ns_type             =  grid
rlist               =  0.2
coulombtype         =  PME
rcoulomb            =  0.2
rvdw                =  0.4
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   bulk    
ref_t               =  100       100        
; Pressure coupling is  on
Pcoupl              =  berendsen
tau_p               =  0.5
compressibility     =  4.5e-5
ref_p               =  1.0
gen_vel             =  yes
gen_temp            =  100
gen_seed            =  173529