title               = production-dynamics
;warnings           = 10
cpp                 = /lib/cpp
DEFINE             = -DPOSRES
;DEFINE             = -DFLEXIBLE 
constraints         = hbonds
constraint_algorithm = shake
integrator         = md
dt                 = 0.001   ;
nsteps             = 1000000  ;
;nstcomm           = 1     ; reset c.o.m motion
nstlist            = 1
ns_type            = grid
nstenergy          = 1   ; print energies
nstlog             = 0    ; print to logfile
nstvout            = 1    ; write velocities
nstxout            = 1    ; collect data every 1 fs (write coords)
;nstxtcout         = 0    ; to print corrdinates to xtc trajectory
;xtc-precision     = 100
nstfout            = 0
coulombtype        = shift
fourierspacing     = 0.12
pme_order          = 4
vdwtype            = switch
rvdw               = 1.0   
rlist              = 1.6
rcoulomb           = 1.0
pbc                = xyz
;dispcorr           = no
continuation      = yes
;Berendsen temperature coupling is on
Tcoupl         = v-rescale   ; temperature bath (yes, no)
tau_t           = 0.1      0.1
tc-grps         = protein non-protein
ref_t           = 300      300
;Berendsen Pressure coupling is on
;pcoupl          = no         ; pressure bath (yes, no)
;pcoupl          = Parrinello-Rahman         ; pressure bath (yes, no)
;pcoupltype      = isotropic
;tau_p           = 0.5
;compressibility = 4.5e-05
;ref_p           = 1.0
;Generate velocities  is on at 300
;gen_vel         = yes       ; generate initial velocities
;gen_temp        = 300.0     ; initial temperature
;gen_seed        = 173529    ; random seed