kspace_style pppm 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 variable nqeq equal f_2 thermo_style custom step pe c_q1 c_q2 v_qtot v_nqeq thermo 10 thermo_modify format line "%4d %12.9g %12.8f %12.8f %16.12f %6.0f" timestep 0.0001 fix 1 all nve