TIP4P/2005 Water

title                    = TIP4P/2005
cpp                      = /usr/bin/cpp
include                  =
define                   = -DFLEXIBLE

integrator               = md
dt                       = 0.0001   ; picoseconds
nsteps                   = 200000
comm-mode                = Linear
nstcomm                  = 1

nstxout                  = 0
nstvout                  = 6
nstfout                  = 0

nstcheckpoint            = 5000

nstlog                   = 1000
nstenergy                = 1000

nstxtcout                = 1000
xtc-precision            = 1000

xtc-grps                 =
energygrps               =

nstlist                  = 5
ns_type                  = grid
pbc                      = xyz
rlist                    = 0.9
domain-decomposition     = no

coulombtype              = PME
rcoulomb                 = 0.9
epsilon-r                = 1
vdw-type                 = Cut-off
rvdw                     = 0.9

DispCorr                 = EnerPres

pme_order                = 4

Tcoupl                   = Nose-Hoover
tc-grps                  = System
tau_t                    = 0.1
ref_t                    = 523

Pcoupl                   = Parrinello-Rahman
Pcoupltype               = isotropic
tau_p                    = 0.5
compressibility          = 1.46e-4
ref_p                    = 40.0


gen_vel                  = no

constraints              = none
constraint-algorithm     = Lincs