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

This commit is contained in:
Axel Kohlmeyer 2017-06-21 19:15:52 -04:00
parent 684b7334a5
commit 612b44a895
2 changed files with 10 additions and 2 deletions
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8
src/MOLECULE/dihedral_charmm.cpp
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@ -374,12 +374,16 @@ void DihedralCharmm::init_style()
Respa *r = (Respa *) update->integrate;
if (r->level_pair >= 0 && (r->level_pair != r->level_dihedral))
error->all(FLERR,"Dihedral style charmm must be set to same"
" r-RESPA level as 'pair'");
" r-RESPA level as 'pair'");
if (r->level_outer >= 0 && (r->level_outer != r->level_dihedral))
error->all(FLERR,"Dihedral style charmm must be set to same"
" r-RESPA level as 'outer'");
" 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

4
src/MOLECULE/dihedral_charmmfsw.cpp
View File

@ -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