title               =  2HT1
cpp                 =  /usr/bin/cpp
define              =  -DPOSRES
constraints         =  all-bonds
integrator          =  md
dt                  =  0.002    ; ps !
nsteps              =  50000    ; total 100.0 ps.
nstcomm             =  1
nstxout             =  500
nstvout             =  1000
nstfout             =  0
nstlog              =  10
nstenergy           =  10
nstlist             =  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  sol
ref_t               =  300      300
; Pressure coupling is on
Pcoupl              =  berendsen
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