From a8a38216ae0712fd66f9c443c5d69535da6ed564 Mon Sep 17 00:00:00 2001
From: Jc112358 <jameschapmanuconn@gmail.com>
Date: Tue, 20 Feb 2018 10:06:24 -0500
Subject: [PATCH] added old tangent to fix_neb for AGNI potential
---
src/REPLICA/fix_neb.cpp | 6 +++++-
1 file changed, 5 insertions(+), 1 deletion(-)
diff --git a/src/REPLICA/fix_neb.cpp b/src/REPLICA/fix_neb.cpp
index 98e5539872..ff37954233 100644
--- a/src/REPLICA/fix_neb.cpp
+++ b/src/REPLICA/fix_neb.cpp
@@ -425,10 +425,14 @@ void FixNEB::min_post_force(int vflag)
tangent[i][0] = vmax*delxn + vmin*delxp;
tangent[i][1] = vmax*delyn + vmin*delyp;
tangent[i][2] = vmax*delzn + vmin*delzp;
- } else {
+ } else if(vnext < vprev) {
tangent[i][0] = vmin*delxn + vmax*delxp;
tangent[i][1] = vmin*delyn + vmax*delyp;
tangent[i][2] = vmin*delzn + vmax*delzp;
+ } else { //AGNI "old-tangent" method
+ tangent[i][0] = delxn + delxp;
+ tangent[i][1] = delyn + delyp;
+ tangent[i][2] = delzn + delzp;
}
}
--
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