; NPT equilibration (final) - Parrinello-Rahman
integrator              = md
dt                      = 0.002
nsteps                  = 20000000      ; set time as needed

constraints             = h-bonds
constraint-algorithm    = lincs
lincs_iter              = 1
lincs_order             = 4

cutoff-scheme           = Verlet
nstlist                 = 20
ns_type                 = grid
rlist                   = 1.2
rcoulomb                = 1.2
rvdw                    = 1.2
DispCorr                = EnerPres

coulombtype             = PME
pme_order               = 4
fourierspacing          = 0.12

tcoupl                  = Berendsen
tc-grps                 = System
tau_t                   = 1.0
ref_t                   = 298

pcoupl                  = Berendsen
pcoupltype              = isotropic
tau_p                   = 2.0
ref_p                   = 1.0
compressibility         = 1e-6

nstcomm                 = 100
comm-mode               = linear
comm-grps               = System

nstenergy               = 1000
nstlog                  = 1000
nstxout                 = 0
nstvout                 = 0
nstfout                 = 0
nstxout-compressed      = 5000         ; 10 ps during equil
compressed-x-precision  = 1000

pbc                     = xyz