View source for Mod:Hunt Research Group/nvt eq ext1 mdp file

==nvt_eq_ext1.mdp file==
<pre>
;nvt part of equilibarion

;run control
integrator            = md
dt                    = 0.001
nsteps                = 50000

;output control
nstlog                = 100
nstenergy             = 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                = V-rescale
tc-grps               = System
tau-t                 = 0.1
ref-t                 = 400.0

;initial velocities
gen-vel               = no
;gen-vel               = yes
;gen-temp              = 400
;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
</pre>