## Initialization

units real                                                                                 
dimension 3                                                                                
boundary p p p                                                                             
atom_style full                                                                            	
processors * * *

pair_style lj/cut/coul/long 12.0                                               
pair_modify mix arithmetic                                                                 
bond_style harmonic                                                                        
angle_style harmonic       
dihedral_style opls
special_bonds lj/coul 0.0 0.0 0.5 dihedral no                                     

neighbor 2.0 bin                                                                                 
neigh_modify delay 0 every 1 check yes   
thermo 1000

read_data OctaMMT.data extra/bond/per/atom 100 extra/angle/per/atom 100 extra/dihedral/per/atom 100 extra/special/per/atom 100
kspace_style pppm 1.0e-4  

min_style sd                                                  
minimize 1.0e-15 1.0e-15 10000 100000 

##write_data Test.data

## Prevent Na+ from embedding

group Na type 12
region temp1 block EDGE EDGE EDGE EDGE 4.7 EDGE units box
group temp2 region temp1  
group NaUpper intersect Na temp2
group NaLower subtract Na NaUpper
displace_atoms NaUpper move 0 0 10 units box 
displace_atoms NaLower move 0 0 -10 units box 

dump 1 all custom 1 All.dump id type x y z
dump 2 NaUpper custom 1 NaUpper.dump id type x y z
dump 3 NaLower custom 1 NaLower.dump id type x y z
dump_modify 1 sort id
run 0