title = simulated annealing test run
cpp = /lib/cpp
constraints = all_bonds 
integrator = md
dt = 0.002 ; ps !
nsteps = 500000 ; total 1000 ps.
nstcomm = 1
nstxout = 5000
nstvout = 5000
nstfout = 0
nstlog = 5000
nstenergy = 5000
nstlist = 10
ns_type = grid
rlist = 0.9
coulomb_type = PME
rcoulomb = 0.9
rvdw = 1.4
fourierspacing = 0.12
fourier_nx = 0
fourier_ny = 0
fourier_nz = 0
pme_order = 6
ewald_rtol = 1e-5
optimize_fft = yes
; Berendsen temperature coupling is on in two groups
Tcoupl = berendsen
tc-grps = system
tau_t = 0.5 
ref_t = 300 
; Energy monitoring
energygrps = system
; Isotropic pressure coupling is now on
Pcoupl = berendsen
Pcoupltype = isotropic
tau_p = 5.0
compressibility = 4.5e-5
ref_p = 100
;simulated annealing
annealing = single
annealing_npoints = 6
annealing_time = 0 200 400 600 800 1000 
annealing_temp = 300  250 175 125 75 0 

; Generate velocites is off at 300 K.
gen_vel = no
gen_temp = 300.0
gen_seed = 173529