A check for perturbed listed pairs beyond rlist

[alexxy/gromacs.git] / docs / release-notes / 2021 / major / bugs-fixed.rst

diff --git a/docs/release-notes/2021/major/bugs-fixed.rst b/docs/release-notes/2021/major/bugs-fixed.rst
index a38d2f26ba2dfbfa6e0785159e7ae0082f4b8144..5fec2401a9589292747a9c5a0df8cc60c85492c8 100644 (file)
--- a/docs/release-notes/2021/major/bugs-fixed.rst
+++ b/docs/release-notes/2021/major/bugs-fixed.rst
@@ -25,6 +25,18 @@ H atoms in particular.
 
 :issue:`3469`
 
+Correct excluded perturbed interactions beyond the non-bonded cut-off distance
+""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+With free-energy calculations without coupling of intermolecular interactions,
+non-bonded pair interactions at distance longer than the cut-off distance can
+be excluded. These interactions would still have PME long-range contributions.
+The contributions are now removed. In addition, mdrun will stop with a fatal
+error when interactions beyond the pair-list cut-off are present.
+
+:issue:`3403`
+:issue:`3808`
+
 Corrected AWH initial histogram size
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