units           real
 
atom_style      charge
pair_style      lj/cut/coul/long 10.0
 
read_data       system.data
 
pair_coeff      1 1 31.82 2.673
pair_coeff      1 2 35.86 2.165
pair_coeff      2 2  8.97 3.091
pair_modify 	table 0

fix 		qeq all qeq/slater 1 20.0 1.0e-6 200 param.qeq

kspace_style	pppm  1.0e-8
 
neighbor        3.0 bin
neigh_modify 	delay 0 check yes every 1 one 10000

dump		xyz all custom    100 system.lammpstrj element x y z id ix iy iz q
dump_modify 	xyz element Mo S
dump_modify 	xyz sort id
 
group    	mo type 1
compute   	chargemo mo property/atom q
compute   	qmo mo reduce ave c_chargemo
group    	s type 2
compute   	charges s property/atom q
compute   	qs s reduce ave c_charges

thermo          1
thermo_style    custom time lx ly lz pe evdwl ecoul elong c_qmo c_qs
 
fix             f1 all box/relax x 1.0 y 1.0 z 1.0 nreset 100
min_style       cg

minimize        0.0 1.0e-5 100000 1000000