From 0c6a7517511b348131cb803dfd6bcbd7d927c85a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 21 Jun 2017 19:29:31 -0400
Subject: [PATCH] may check for 1-4 scaling factors in CHARMM dihedral styles
only when "weightflag" is set, since they may be used with amber
---
src/MOLECULE/dihedral_charmm.cpp | 10 ++++++----
src/MOLECULE/dihedral_charmmfsw.cpp | 10 ++++++----
2 files changed, 12 insertions(+), 8 deletions(-)
diff --git a/src/MOLECULE/dihedral_charmm.cpp b/src/MOLECULE/dihedral_charmm.cpp
index ddbce407c9..35953a6ac4 100644
--- a/src/MOLECULE/dihedral_charmm.cpp
+++ b/src/MOLECULE/dihedral_charmm.cpp
@@ -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");
diff --git a/src/MOLECULE/dihedral_charmmfsw.cpp b/src/MOLECULE/dihedral_charmmfsw.cpp
index 4d78630f47..feb3e02bd4 100644
--- a/src/MOLECULE/dihedral_charmmfsw.cpp
+++ b/src/MOLECULE/dihedral_charmmfsw.cpp
@@ -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");
--
GitLab