diff --git a/src/pair_lj96_cut.cpp b/src/pair_lj96_cut.cpp index 02e542965e..f34551abd2 100644 --- a/src/pair_lj96_cut.cpp +++ b/src/pair_lj96_cut.cpp @@ -622,7 +622,7 @@ double PairLJ96Cut::init_one(int i, int j) etail_ij = 8.0*PI*all[0]*all[1]*epsilon[i][j] * sig6 * (sig3 - 2.0*rc3) / (6.0*rc6); ptail_ij = 8.0*PI*all[0]*all[1]*epsilon[i][j] * - sig6 * (3.0*sig3 - 2.0*rc3) / (6.0*rc6); + sig6 * (3.0*sig3 - 4.0*rc3) / (6.0*rc6); } return cut[i][j];