units 			real
atom_style		full
boundary		p p p
pair_style		lj/cut/coul/cut 9.2 9.2
#kspace_style    ewald 1e-2
bond_style      harmonic
angle_style     harmonic

read_restart    equil.restart.*

thermo_style	custom step temp etotal ke pe vol press
thermo			1000

neighbor		0.5 bin
neigh_modify 	every 2 delay 0 check yes

#fix              1 all nve
#fix              2 water shake 0.001 20 10000 b 1 a 1
#fix				 3 all recenter INIT INIT INIT units box

#timestep 	1.0
#run       	50000

pair_style		lj/cut/coul/long 9.2 9.2
kspace_style    ewald 1e-2
pair_coeff 1 1 0.1553 3.166
pair_coeff * 2 0 0
pair_coeff 3 3 0.130 2.156  
pair_coeff 4 4 0.130 2.156


neighbor		0.5 bin
neigh_modify 	every 2 delay 0 check yes

fix              1 all nve
fix              2 water shake 0.001 20 10000 b 1 a 1
fix				 3 all recenter INIT INIT INIT units box

timestep 	0.5
run       	50000

unfix 1
unfix 2
unfix 3

write_restart equil.restart.*
write_data ionwater.*

neighbor		0.5 bin
neigh_modify 	every 2 delay 0 check yes

fix              1 all nvt temp 300 300 200
fix              2 water shake 0.001 20 10000 b 1 a 1
fix				 3 all recenter INIT INIT INIT units box

timestep 	0.5
run       	50000

compute 1 all msd/molecule 
compute 2 all rdf 920 1 1 1 2 2 2 3 1 3 2
compute 3 all com/molecule
	
dump 1 all custom 1000 out_data.txt id type x y z vx vy vz q
dump 2 all custom 100 vel_data.txt id vx vy vz
dump 3 all xyz 100 jmol.xyz

fix                     4 all ave/time 10 10 100 c_1 file msd.txt mode vector  
fix                     5 all ave/time 10 10 100 c_2 file rdf.txt mode vector ave running
fix                     6 all ave/time 10 10 100 c_1[4] file msdavg.txt mode vector

dump_modify 2 sort id
run 50000

write_restart equil.restart.*
write_data ionwater.*