Use correct c0 parameter in Me2PO4 in OPLSAA

[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..c41151c576e07ec3d314e23c38717787ae249968 100644 (file)
--- a/docs/release-notes/2022/major/bugs-fixed.rst
+++ b/docs/release-notes/2022/major/bugs-fixed.rst
@@ -13,9 +13,24 @@ 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.
    Also, please use the syntax :issue:`number` to reference issues on GitLab, without the
    a space between the colon and number!
 
+Use correct c0 parameter in Me2PO4 in OPLSAA
+""""""""""""""""""""""""""""""""""""""""""""
+
+OPLSAA torsions must sum to 0, but the paramters for Me2PO4 did not do so. Changed the c0
+parameter to the correct value.
+
+:issue:`4075`
+