#------------------------------------------------------------

units real
boundary p p p
atom_style full

bond_style harmonic
special_bonds lj/coul 0.0 0.0 0.0
angle_style harmonic
box tilt large
kspace_style pppm 1.0e-5
read_data 231cs1.6.data  #extra/bond/types 1 extra/angle/types 1 extra/atom/types 2

pair_style hybrid/overlay lj/cut 12.0 coul/long 12.0 #coul/wolf 0.25 12.0 
pair_coeff 	* 	*	coul/long #coul/wolf
pair_coeff 	1 	4 	lj/cut	8.694E-4	4.365
pair_coeff 	1 	5 	lj/cut	7.057E-4 	5.452
pair_coeff 	4 	5 	lj/cut	4.543E-2 	3.626
pair_coeff 	2 	4 	lj/cut	1.460E-3 	4.365
pair_coeff 	4 	5 	lj/cut	6.180E-2 	3.448
pair_coeff 	2 	5 	lj/cut	1.040E-3 	4.446
pair_coeff 	1 	6 	lj/cut	8.760E-4 	4.365
pair_coeff 	2 	6 	lj/cut	6.042E-4 	4.472
pair_coeff 	3 	4 	lj/cut	5.604E-4 	3.270
pair_coeff 	4 	6 	lj/cut	5.258E-3 	4.241
pair_coeff 	3 	5 	lj/cut	5.950E-4 	3.261
pair_coeff 	5 	6 	lj/cut	8.717E-1 	2.895
pair_coeff 	4 	4 	lj/cut	1.243E+0 	2.735
pair_coeff 	6 	6 	lj/cut	1.540E-1 	3.163
pair_coeff 	5 	5 	lj/cut	6.180E-02 	3.448

neighbor 2.0 bin 
neigh_modify every 10 delay 0 check yes

#-----------------------------------------------------------

#group Cagroup type 1
#group other type 2 3 4 5 6 7
#thermo_style multi
#fix 1 other setforce 0.0 0.0 0.0
#minimize 0.0 0.0 100000 100000
#unfix 1
#fix 2 Cagroup setforce 0.0 0.0 0.0
#fix 3 all box/relax iso 0
#minimize 0.0 0.0 100000 100000
#unfix 2
#unfix 3
#write_data 231cs1.6.data2


variable        input index 231cs1.6.in
molecule        9999 h2o.txt 
group           h2o molecule 9999
compute_modify  thermo_temp dynamic yes
velocity        all create 300.0 12345678 dist uniform
fix             1 all nvt temp 300.0 300.0 10.0
fix             2 h2o gcmc 1 100 100 0 123456 300.0 0 0.1 mol 9999 maxangle 180 pressure 1 
thermo_style custom step temp pe etotal press vol density
thermo 100
dump            1 all atom 1 ${sname}.heat.lammpstrj
dump_modify     1 image yes scale no sort id 
timestep 0.1
run             2000
unfix 1
unfix 2
undump 1