From a699da4047e7c72acf1b76ef9c6f74377121630a Mon Sep 17 00:00:00 2001
From: Carlo Camilloni <carlo.camilloni@gmail.com>
Date: Wed, 30 Apr 2014 18:26:23 +0100
Subject: [PATCH] CS2BACKBONE
ignore Proline CB chemical shifts
---
src/colvar/CS2Backbone.cpp | 4 +++-
1 file changed, 3 insertions(+), 1 deletion(-)
diff --git a/src/colvar/CS2Backbone.cpp b/src/colvar/CS2Backbone.cpp
index 3c228c9c7..d21ad75f0 100644
--- a/src/colvar/CS2Backbone.cpp
+++ b/src/colvar/CS2Backbone.cpp
@@ -275,7 +275,9 @@ PLUMED_COLVAR_INIT(ao)
/* this is a workaround for those chemical shifts that can result in too large forces */
a.remove_problematic("GLN", "CB");
a.remove_problematic("ILE", "CB");
- a.remove_problematic("PRO", "N"); a.remove_problematic("PRO", "H");
+ a.remove_problematic("PRO", "N");
+ a.remove_problematic("PRO", "H");
+ a.remove_problematic("PRO", "CB");
a.remove_problematic("GLY", "HA"); a.remove_problematic("GLY", "CB");
/* this is a workaround for those chemical shifts that are not parameterized */
a.remove_problematic("HIE", "HA"); a.remove_problematic("HIP", "HA"); a.remove_problematic("HSP", "HA");
--
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