From 612b44a8951e8d90c79422e853e0e57504941aff Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 21 Jun 2017 19:15:52 -0400
Subject: [PATCH] enforce using 'special_bonds charmm' for dihedral styles
charmm and charmmfsw
---
src/MOLECULE/dihedral_charmm.cpp | 8 ++++++--
src/MOLECULE/dihedral_charmmfsw.cpp | 4 ++++
2 files changed, 10 insertions(+), 2 deletions(-)
diff --git a/src/MOLECULE/dihedral_charmm.cpp b/src/MOLECULE/dihedral_charmm.cpp
index 409e7b4b17..ddbce407c9 100644
--- a/src/MOLECULE/dihedral_charmm.cpp
+++ b/src/MOLECULE/dihedral_charmm.cpp
@@ -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
diff --git a/src/MOLECULE/dihedral_charmmfsw.cpp b/src/MOLECULE/dihedral_charmmfsw.cpp
index 83aa489741..4d78630f47 100644
--- a/src/MOLECULE/dihedral_charmmfsw.cpp
+++ b/src/MOLECULE/dihedral_charmmfsw.cpp
@@ -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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