Commit 612b44a8 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

enforce using 'special_bonds charmm' for dihedral styles charmm and charmmfsw

parent 684b7334

src/MOLECULE/dihedral_charmm.cpp

+6 −2
Original line number Diff line number Diff line
@@ -380,6 +380,10 @@ void DihedralCharmm::init_style() 
                 " r-RESPA level as 'outer'");

  }



  if ((force->special_lj[3] != 0.0) || (force->special_coul[3] != 0.0))

    error->all(FLERR,"Must use 'special_bonds charmm' with"

               " dihedral style charmm");



  // insure use of CHARMM pair_style if any weight factors are non-zero

  // set local ptrs to LJ 14 arrays setup by Pair

src/MOLECULE/dihedral_charmmfsw.cpp

+4 −0
Original line number Diff line number Diff line
@@ -398,6 +398,10 @@ void DihedralCharmmfsw::init_style() 
        " r-RESPA level as 'outer'");

  }



  if ((force->special_lj[3] != 0.0) || (force->special_coul[3] != 0.0))

    error->all(FLERR,"Must use 'special_bonds charmm' with"

               " dihedral style charmmfsw");



  // insure use of CHARMM pair_style if any weight factors are non-zero

  // set local ptrs to LJ 14 arrays setup by Pair

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