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 32793b8aaffed66dfd7129fcb5f05f04709d8062..c41151c576e07ec3d314e23c38717787ae249968 100644 (file)
--- a/docs/release-notes/2022/major/bugs-fixed.rst
+++ b/docs/release-notes/2022/major/bugs-fixed.rst
@@ -1,9 +1,36 @@
 Bugs fixed
 ^^^^^^^^^^
 
+Fixed slight inaccuracies when using virtual sites with pressure coupling
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+Virtual sites were reconstructed after the system was propagated, but before
+scaling due to pressure coupling. For virtual site types which are not a linear
+combination of other atoms, this is not completely correct. Since the scaling
+due to pressure coupling is very small in healthy simulations, the resulting
+inaccuracies are expected to have been extremely minor, and in most cases
+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.
+
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+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`
+