From 468cdd424b4b31cda11bb3063e44bc2b7489b2ad Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Mon, 15 Oct 2018 16:02:10 +0200
Subject: [PATCH] Note on bug in puckering 6m
---
src/colvar/Puckering.cpp | 6 +++++-
1 file changed, 5 insertions(+), 1 deletion(-)
diff --git a/src/colvar/Puckering.cpp b/src/colvar/Puckering.cpp
index a27d1fa49..56725c9ec 100644
--- a/src/colvar/Puckering.cpp
+++ b/src/colvar/Puckering.cpp
@@ -53,7 +53,11 @@ namespace colvar {
as also discussed in \cite biarnes2007conformational .
This implementation provides both a triplet with Cartesian components (qx, qy, and qz)
and a triplet of polar components (amplitude, phi, and theta).
- Applications of this particular implentation are to be published (paper in preparation).
+ Applications of this particular implementation are to be published (paper in preparation).
+
+ \bug The 6-membered ring implementation distributed with this version of PLUMED leads to
+ qx and qy values that have an opposite sign with respect to those originally defined in \cite cremer1975general.
+ The bug will be fixed in a later version but is here kept to preserve reproducibility.
Components of this action are:
--
GitLab