diff --git a/src/pair_lj_expand.cpp b/src/pair_lj_expand.cpp index dfd1058b55..f316f39789 100644 --- a/src/pair_lj_expand.cpp +++ b/src/pair_lj_expand.cpp @@ -281,12 +281,12 @@ double PairLJExpand::init_one(int i, int j) double shift2 = shift[i][j]*shift[i][j]; double shift3 = shift2*shift[i][j]; etail_ij = 8.0*MY_PI*all[0]*all[1]*epsilon[i][j] * - sig6*(sig6*(1.0/(9.0*rc9) + shift[i][j]/(5.0*rc10) + + sig6*(sig6*(1.0/(9.0*rc9) + 2.0*shift[i][j]/(10.0*rc10) + shift2/(11.0*rc11)) - - (1.0/(3.0*rc3) + shift[i][j]/(2.0*rc4) + shift2/(5.0*rc5))); + (1.0/(3.0*rc3) + 2.0*shift[i][j]/(4.0*rc4) + shift2/(5.0*rc5))); ptail_ij = 16.0*MY_PI*all[0]*all[1]*epsilon[i][j] * - sig6*(sig6*(2.0/(9.0*rc9) + 3.0*shift[i][j]/(5.0*rc10) + - 6.0*shift2/(11.0*rc11) + shift3/(6.0*rc12)) - + sig6*(2.0*sig6*(1.0/(9.0*rc9) + 3.0*shift[i][j]/(10.0*rc10) + + 3.0*shift2/(11.0*rc11) + shift3/(12.0*rc12)) - (1.0/(3.0*rc3) + 3.0*shift[i][j]/(4.0*rc4) + 3.0*shift2/(5.0*rc5) + shift3/(6.0*rc6))); }