step-min.mdp.tt

define              =
integrator          = steep
dt                  = 0.001
nsteps              = 5000000
nstcomm             = 100
nstxout             = 20
nstvout             = 20
nstxout-compressed  = 0
nstfout             = 0
nstlog              = 100
nstenergy           = 100
nstcalcenergy       = 100
nstlist             = 10
ns_type             = grid

; Energy minimization
emstep              = 0.01
emtol               = 1.0

; Periodic boundary conditions
pbc                 = xyz
rlist               = 1.5
rcoulomb            = 1.5
rvdw                = 1.5
rcoulomb-switch     = 1.0
rvdw-switch         = 1.0

cutoff-scheme       = Verlet
vdw-type           = Cut-off

DispCorr            = EnerPres

; Nose-Hoover temperature coupling is on
Tcoupl              = no ;berendsen
ref-t               = [% GET tta -%] [% GET ttb %]
tau-t               = 1.0 1.0
tc-grps             = [% GET atmtypa -%] [% GET atmtypb %]

; Energy monitoring
;energygrps          = [% GET atmtypa -%] [% GET atmtypb %]
energygrps          = system
Pcoupl              = no
Pcoupltype          = isotropic
ref-p               = 1.0
tau-p               = 1.0
compressibility     = 4.5e-5

; Generate velocities
gen_vel             = yes
gen_temp            = [% GET tta %]
gen_seed            = [% GET seed %]

constraints         = none