From 123a2f6f57106d9f634c06e49ea9fbd89a3cbbb6 Mon Sep 17 00:00:00 2001
From: athomps <athomps@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 21 Feb 2011 17:40:36 +0000
Subject: [PATCH] Added the rest of Andres changes
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5680 f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
src/USER-REAXC/reaxc_valence_angles.cpp | 4 +++-
1 file changed, 3 insertions(+), 1 deletion(-)
diff --git a/src/USER-REAXC/reaxc_valence_angles.cpp b/src/USER-REAXC/reaxc_valence_angles.cpp
index 8ffd103a9d..95b0ab4f69 100644
--- a/src/USER-REAXC/reaxc_valence_angles.cpp
+++ b/src/USER-REAXC/reaxc_valence_angles.cpp
@@ -235,7 +235,9 @@ void Valence_Angles( reax_system *system, control_params *control,
if( (j < system->n) && (BOA_jk > 0.0) &&
- (bo_ij->BO * bo_jk->BO > SQR(control->thb_cut)/*0*/) ) {
+ (bo_ij->BO > control->thb_cut) &&
+ (bo_jk->BO > control->thb_cut) &&
+ (bo_ij->BO * bo_jk->BO > 0.001) ) {
r_jk = pbond_jk->d;
thbh = &( system->reax_param.thbp[ type_i ][ type_j ][ type_k ] );
--
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