diff --git a/src/pair_dpd.cpp b/src/pair_dpd.cpp index a79a3eda29..243928f2ac 100644 --- a/src/pair_dpd.cpp +++ b/src/pair_dpd.cpp @@ -149,7 +149,10 @@ void PairDPD::compute(int eflag, int vflag) } if (eflag) { - evdwl = -a0[itype][jtype] * r * (1.0 - 0.5*r/cut[itype][jtype]); + // unshifted eng + //evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); + // eng shifted to 0.0 at cutoff + evdwl = 0.5*a0[itype][jtype]*cut[itype][jtype] * wd*wd; evdwl *= factor_dpd; }