# This example demonstrates the use of various fix qeq variants with # that defines and uses charges, in this case pair_style buck/coul/long units metal atom_style charge read_data data.aC.cut pair_style buck/coul/long 12.0 pair_coeff 2 2 1388.77 .3623188 175.0 pair_coeff 1 2 18003 .2052124 133.5381 pair_coeff 1 1 0 .1 0 kspace_style ewald 1e-6 neighbor 1.0 bin neigh_modify delay 0 every 1 check yes group type1 type 1 compute charge1 type1 property/atom q compute q1 type1 reduce ave c_charge1 group type2 type 2 compute charge2 type2 property/atom q compute q2 type2 reduce ave c_charge2 variable qtot equal count(type1)*c_q1+count(type2)*c_q2 thermo_style custom step pe c_q1 c_q2 v_qtot thermo 1 timestep 0.0001 velocity all create 300.0 1281937 fix 1 all nve #fix 2 all qeq/point 1 10 1.0e-6 100 param.qeq2 #fix 2 all qeq/shielded 1 10 1.0e-6 100 param.qeq2 #fix 2 all qeq/slater 1 10 1.0e-6 100 param.qeq2 #fix 2 all qeq/dynamic 1 10 1.0e-2 100 param.qeq2 run 0