diff --git a/src/USER-DRUDE/pair_thole.cpp b/src/USER-DRUDE/pair_thole.cpp index ea11b2b679..129ed57900 100644 --- a/src/USER-DRUDE/pair_thole.cpp +++ b/src/USER-DRUDE/pair_thole.cpp @@ -367,10 +367,10 @@ double PairThole::single(int i, int j, int itype, int jtype, { double r2inv,rinv,r,phicoul; double qi,qj,factor_f,factor_e,dcoul,asr,exp_asr; - + // single() has no information about topology or Drude particles. // Charges qi and qj are defined by the user (or 1.0 by defaut) - + qi = atom->q[i]; qj = atom->q[j];