Add release notes for transformation pull coordinate

diff --git a/docs/release-notes/2022/major/features.rst b/docs/release-notes/2022/major/features.rst
index f4f4798f28ac55506b6ec4227343a8708b7d2df6..8c982042a2dd1a6317e671cd7ad5576a7f682a7a 100644 (file)
--- a/docs/release-notes/2022/major/features.rst
+++ b/docs/release-notes/2022/major/features.rst
@@ -7,6 +7,17 @@ New and improved features
    Also, please use the syntax :issue:`number` to reference issues on GitLab, without the
    a space between the colon and number!
 
+
+Transformation pull coordinate for mathematical transformations of pull coordinates
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+A new pull coordinate type named transformation has been added. This enables mathematical
+transformation of previously defined pull coordinates using a user supplied formula
+in a string. This allows for example non-linear transformation of a distance, e.g.
+a contact coordinate or (non-)linear combinations of multiple pull coordinates.
+This is a powerful tool for defining complex reaction coordinates and it can be combined
+with the Accelerated Weight Histogram Method to enhance sampling.
+
 Replica-exchange molecular dynamics simulations with GPU update
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 

diff --git a/docs/release-notes/2022/major/highlights.rst b/docs/release-notes/2022/major/highlights.rst
index bf79671277fa72d50eed8d5c2b4b454d05179486..7be8d63f48deb8a9c267b4ac06276b0ab73a4415 100644 (file)
--- a/docs/release-notes/2022/major/highlights.rst
+++ b/docs/release-notes/2022/major/highlights.rst
@@ -12,6 +12,7 @@ several new features are available for running simulations. We are extremely
 interested in your feedback on how well the new release works on your
 simulations and hardware. The new features are:
 
+* New transformation pull coordinate allows arbibrary mathematical transformations of one of more other pull coordinates
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