may check for 1-4 scaling factors in CHARMM dihedral styles only when... (0c6a7517) · Commits · 郑智淋 / lammps

src/MOLECULE/dihedral_charmm.cpp

+6 −4

Original line number	Diff line number	Diff line
		@@ -380,14 +380,16 @@ 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
		// also verify that the correct 1-4 scaling is set

		if (weightflag) {

		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 for use with CHARMM pair styles");

		int itmp;
		if (force->pair == NULL)
		error->all(FLERR,"Dihedral charmm is incompatible with Pair style");

+6 −4

Original line number	Diff line number	Diff line
		@@ -398,14 +398,16 @@ 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
		// also verify that the correct 1-4 scaling is set

		if (weightflag) {

		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 for use with CHARMM pair styles");

		int itmp;
		if (force->pair == NULL)
		error->all(FLERR,"Dihedral charmmfsw is incompatible with Pair style");