include reset_force.in label atomi variable atomi loop 1 $(v_natoms-1) variable xi equal x[${atomi}] variable yi equal y[${atomi}] variable zi equal z[${atomi}] label atomj variable atomj loop $(v_atomi+1) ${natoms} variable xj equal x[${atomj}] variable yj equal y[${atomj}] variable zj equal z[${atomj}] variable dx equal $(v_xi-v_xj) variable dy equal $(v_yi-v_yj) variable dz equal $(v_zi-v_zj) if "$(v_dx>0.5*v_lx)" then & "variable dx equal $(v_dx-v_lx)" if "$(v_dx<-0.5*v_lx)" then & "variable dx equal $(v_dx+v_lx)" if "$(v_dy>0.5*v_ly)" then & "variable dy equal $(v_dy-v_ly)" if "$(v_dy<-0.5*v_ly)" then & "variable dy equal $(v_dy+v_ly)" if "$(v_dz>0.5*v_lz)" then & "variable dz equal $(v_dz-v_lz)" if "$(v_dz<-0.5*v_lz)" then & "variable dz equal $(v_dz+v_lz)" variable r2 equal $(v_dx*v_dx+v_dy*v_dy+v_dz*v_dz) variable r2Inv equal $(1.0/v_r2) variable r6Inv equal $(v_r2Inv*v_r2Inv*v_r2Inv) variable f equal $(24*v_epsilon*v_sigma6*v_r6Inv*(2*v_sigma6*v_r6Inv-1)*v_r2Inv) variable dfx equal $(v_dx*v_f) variable dfy equal $(v_dy*v_f) variable dfz equal $(v_dz*v_f) variable fxi equal v_fx_${atomi}+v_dfx variable fyi equal v_fy_${atomi}+v_dfy variable fzi equal v_fz_${atomi}+v_dfz variable fxj equal v_fx_${atomj}-v_dfx variable fyj equal v_fy_${atomj}-v_dfy variable fzj equal v_fz_${atomj}-v_dfz variable fx_${atomi} equal $(v_fxi) variable fy_${atomi} equal $(v_fyi) variable fz_${atomi} equal $(v_fzi) variable fx_${atomj} equal $(v_fxj) variable fy_${atomj} equal $(v_fyj) variable fz_${atomj} equal $(v_fzj) next atomj jump SELF atomj next atomi jump SELF atomi