npt_eq2.mdp
;npt equilibration
;run control
integrator = md
tinit = 0
dt = 0.001
nsteps = 30000
;this 30ps
;1,000=1ps
;1,000,000=1ns
;output control
nstlog = 100
nstenergy = 100
nstxout-compressed = 100
;neighbor control
cutoff-scheme = Verlet
pbc = xyz
nstlist = 10
ns_type = grid
rlist = 1.6
;electrostatics and vdw
coulombtype = PME
rcoulomb = 1.6
ewald-rtol = 1.0e-5
fourierspacing = 0.06
pme-order = 8
vdwtype = Cut-off
rvdw = 1.6
DispCorr = EnerPres
;temperature
tcoupl = nose-hoover
tc-grps = System
tau-t = 0.5
ref-t = 400.0
;initial velocities
gen-vel = no
;gen-vel = yes
;gen-temp = 400
;gen-seed = -1
presure
;pcoupl = no
pcoupl = Parrinello-Rahman
pcoupltype = isotropic
tau-p = 0.5
ref-p = 1.0
compressibility = 4.5e-5
;bond constraints
constraints = h-bonds
constraint-algorithm = LINCS
continuation = no
