nve_eq.mdp
;nve part of equilibarion
;run control
integrator = md
dt = 0.001
nsteps = 30000
:this is 30ps
;1,000=1ps
;1,000,000=1ns
;output control
nstlog = 100
nstenergy = 100
nstvout = 100
nstxout-compressed = 100
;neighbor control
cutoff-scheme = Verlet
pbc = xyz
nstlist = 10
ns_type = grid
rlist = 1.2
;electrostatics and vdw
coulombtype = PME
rcoulomb = 1.2
ewald-rtol = 1.0e-5
fourierspacing = 0.15
pme-order = 8
vdwtype = Cut-off
rvdw = 1.2
DispCorr = EnerPres
;temperature
tcoupl = no
;tcoupl = V-rescale
;tc-grps = System
;tau-t = 0.1
;ref-t = 400.0
;initial velocities
gen-vel = no
;gen-vel = yes
;gen-temp = 400.0
;gen-seed = -1
;presure
pcoupl = no
;pcoupl = Berendsen
;pcoupltype = isotropic
;tau-p = 1.0
;ref-p = 1.0
;compressibility = 4.5e-5
;refcoord_scaling = com
;bond constraints
constraints = h-bonds
constraint-algorithm = LINCS
continuation = no
