From: Berk Hess Date: Tue, 7 Sep 2021 07:15:34 +0000 (+0200) Subject: Add release notes for transformation pull coordinate X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=cd1c9a77de32224be5972e8638a82ae323a6da81;p=alexxy%2Fgromacs.git 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 f4f4798f28..8c982042a2 100644 --- 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 bf79671277..7be8d63f48 100644 --- 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 * Cool quotes music play list