Compute correct dV/dl when nstcalcenergy % nstdhdl != 0

[alexxy/gromacs.git] / docs / release-notes / 2022 / major / bugs-fixed.rst

diff --git a/docs/release-notes/2022/major/bugs-fixed.rst b/docs/release-notes/2022/major/bugs-fixed.rst
index 6a68e9674ff591d47fda2316dd49bf26138eed99..510658b250fdec3902a5aa6eec6375becababd18 100644 (file)
--- a/docs/release-notes/2022/major/bugs-fixed.rst
+++ b/docs/release-notes/2022/major/bugs-fixed.rst
@@ -13,6 +13,13 @@ undetectable.
 
 :issue:`3866`
 
+Correct dVremain/dl when nstdhdl > nstcalcenergy
+""""""""""""""""""""""""""""""""""""""""""""""""
+
+When nstcalcenergy was not a multiple of nstdhdl, incorrect dVremain/dl
+terms were written in the energy file. Note that all dH/dl output in
+both dhdl.xvg and the energy file, which is used by e.g. gmx bar, was correct.
+
 .. Note to developers!
    Please use """"""" to underline the individual entries for fixed issues in the subfolders,
    otherwise the formatting on the webpage is messed up.