Fix reporting of quadrupole moment

diff --git a/docs/release-notes/2021/2021.3.rst b/docs/release-notes/2021/2021.3.rst
index 9c3700c32077b247ff721ef4a6d339370b1e184c..9fdd55a59cde2313aca1bb97d7a840edea31bf70 100644 (file)
--- a/docs/release-notes/2021/2021.3.rst
+++ b/docs/release-notes/2021/2021.3.rst
@@ -27,6 +27,13 @@ Also enforces that this option is exclusive with other analysis modes.
 
 :issue:`4060`
 
+Fixed gmx dipoles -quad option
+""""""""""""""""""""""""""""""
+
+The tool now reports correct values.
+
+:issue:`4080`
+
 Fixes that affect portability
 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
 

diff --git a/src/gromacs/gmxana/gmx_dipoles.cpp b/src/gromacs/gmxana/gmx_dipoles.cpp
index 4f5e8f2d001ef1d82abbd07f52557b97f55f59fc..99498bb24eab91be2b5dfb2dee671438efa713fd 100644 (file)
--- a/src/gromacs/gmxana/gmx_dipoles.cpp
+++ b/src/gromacs/gmxana/gmx_dipoles.cpp
@@ -4,7 +4,7 @@
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2004, The GROMACS development team.
  * Copyright (c) 2013,2014,2015,2016,2017 by the GROMACS development team.
- * Copyright (c) 2018,2019,2020, by the GROMACS development team, led by
+ * Copyright (c) 2018,2019,2020,2021, by the GROMACS development team, led by
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
  * top-level source directory and at http://www.gromacs.org.
@@ -1400,7 +1400,7 @@ static void do_dip(const t_topology*       top,
             rvec a, s, e;
             for (m = 0; (m < DIM); m++)
             {
-                gmx_stats_get_ase(mulsq, &(a[m]), &(s[m]), &(e[m]));
+                gmx_stats_get_ase(Qlsq[m], &(a[m]), &(s[m]), &(e[m]));
             }
 
             printf("\nQuadrupole moment (Debye-Ang)\n");