diff --git a/src/EXTRA-MOLECULE/pair_hbond_dreiding_morse_angleoffset.cpp b/src/EXTRA-MOLECULE/pair_hbond_dreiding_morse_angleoffset.cpp index dedbbb8c9f..a687d4d7ea 100644 --- a/src/EXTRA-MOLECULE/pair_hbond_dreiding_morse_angleoffset.cpp +++ b/src/EXTRA-MOLECULE/pair_hbond_dreiding_morse_angleoffset.cpp @@ -44,7 +44,6 @@ PairHbondDreidingMorseAngleoffset::PairHbondDreidingMorseAngleoffset(LAMMPS *lmp PairHbondDreidingMorse(lmp) { angle_offset_flag = 1; - angle_offset_global = 0.0; } // /* ---------------------------------------------------------------------- diff --git a/src/MOLECULE/pair_hbond_dreiding_lj.cpp b/src/MOLECULE/pair_hbond_dreiding_lj.cpp index ebe7fdd123..0511ecb021 100644 --- a/src/MOLECULE/pair_hbond_dreiding_lj.cpp +++ b/src/MOLECULE/pair_hbond_dreiding_lj.cpp @@ -311,7 +311,7 @@ void PairHbondDreidingLJ::allocate() void PairHbondDreidingLJ::settings(int narg, char **arg) { - // narg = 4 for standard form and narg = 5 if angleoffset variant (from EXTRA-MOLECULE) + // narg = 4 for standard form, narg = 5 or 6 if angleoffset LJ or Morse variants respectively (from EXTRA-MOLECULE) if (narg != 4 && narg != 5) error->all(FLERR,"Illegal pair_style command"); ap_global = utils::inumeric(FLERR,arg[0],false,lmp); diff --git a/src/MOLECULE/pair_hbond_dreiding_morse.cpp b/src/MOLECULE/pair_hbond_dreiding_morse.cpp index 34fddc9f89..56f9c16442 100644 --- a/src/MOLECULE/pair_hbond_dreiding_morse.cpp +++ b/src/MOLECULE/pair_hbond_dreiding_morse.cpp @@ -246,7 +246,9 @@ void PairHbondDreidingMorse::compute(int eflag, int vflag) void PairHbondDreidingMorse::coeff(int narg, char **arg) { - if (narg < 7 || narg > 11) + int maxarg = 12; + if (angle_offset_flag == 1) maxarg = 12; + if (narg < 7 || narg > maxarg) error->all(FLERR,"Incorrect args for pair coefficients"); if (!allocated) allocate();