; VARIOUS PREPROCESSING OPTIONS
include                  =
define                   =

; RUN CONTROL PARAMETERS
integrator               = md
tinit                    = 0
dt                       = 0.001
nsteps                   = 10000000
comm-mode                = Linear
nstcomm                  = 1

; OUTPUT CONTROL OPTIONS
nstxout                  = 200
nstvout                  = 0
nstfout                  = 0
nstlog                   = 200
nstcalcenergy            = 1
nstenergy                = 200
nstxtcout                = 200
xtc-precision            = 1000

; NEIGHBORSEARCHING PARAMETERS
nstlist                  = 10
ns_type                  = grid
pbc                      = xyz
periodic_molecules       = no
rlist                    = 0.6

; OPTIONS FOR ELECTROSTATICS AND VDW
coulombtype              = PME
rcoulomb                 = 0.6
vdw-type                 = cut-off
rvdw                     = 0.6
DispCorr                 = EnerPres
fourierspacing           = 0.12
pme_order                = 4
ewald_rtol               = 1e-05
ewald_geometry           = 3d
optimize_fft             = yes

; OPTIONS FOR WEAK COUPLING ALGORITHMS
Tcoupl                   = v-rescale
tc-grps                  = system
tau_t                    = 0.2
ref_t                    = 300
Pcoupl                   = berendsen
Pcoupltype               = isotropic
tau_p                    = 0.5
compressibility          = 4.5e-5
ref_p                    = 1.0

; GENERATE VELOCITIES FOR STARTUP RUN
gen_vel                  = no

; OPTIONS FOR BONDS    
constraints              = all-bonds
constraint-algorithm     = Lincs
lincs-order              = 4
lincs-iter               = 1

; COM PULLING
pull                     = constraint
pull_geometry            = distance
pull_group0              = F
pull_group1              = LI
pull_start               = no
pull_init1               = 0.225