units real
boundary p p p

atom_style full
pair_style lj/cut/coul/long 9.0 9.0

kspace_style pppm 0.00001
pair_modify shift yes mix geometric
neighbor 3 bin
neigh_modify every 1 delay 0 check no
bond_style  harmonic
angle_style harmonic
dihedral_style opls
improper_style harmonic
read_data decane.data extra/bond/per/atom 2
group C type 1
group H type 2 
group decane type  1 2
read_data water(config).data add append offset 3 4 1 1 1 shift 0 0 50
group O type 3
group H type 4
group water type 3 4
delete_atoms overlap 10 decane water mol yes
region 1 block INF INF INF 20.25 INF INF
group lower region 1
region 2 block INF INF 30.75 INF INF INF
group upper region 2
region 3 block INF INF 20.25 30.75 INF INF
group middle region 3
set group middle type 1
group boundary union lower upper
group flow subtract all boundary
set group lower type 2
set group upper type 2
reset_atom_ids sort yes
fix nvt1 all nvt temp 300.0 300.0 10
#timestep 0.5
#thermo_style custom step temp vol density press
#thermo 1000
#run 5000
#unfix nvt1
#reset_timestep 0
#variable Tsim equal 900.0
#variable Psim equal 1
#velocity all create ${Tsim} 12345
#fix NPT all npt temp ${Tsim} ${Tsim} 2000.0 iso ${Psim} ${Psim} 2000.0

#fix 1 all rigid/nph molecule iso 0.5 0.5 1.0

#fix 2 lower rigid/nve molecule

#group boundary union gH2O
#group gFlexible subtract all gRigid
#group H2O union gH2O
#group Decane subtract all H2O
#delete_atoms overlap 1.5 H2O Decane mol yes
thermo_style custom step temp vol density press
thermo_modify norm yes
thermo 1000
dump st all custom 500 dump.lammpstrj id type x y z
timestep 0.05
run 40000