1 New and improved features
2 ^^^^^^^^^^^^^^^^^^^^^^^^^
5 Please use """"""" to underline the individual entries for fixed issues in the subfolders,
6 otherwise the formatting on the webpage is messed up.
7 Also, please use the syntax :issue:`number` to reference issues on GitLab, without the
8 a space between the colon and number!
11 Transformation pull coordinate for mathematical transformations of pull coordinates
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14 A new pull coordinate type named transformation has been added. This enables mathematical
15 transformation of previously defined pull coordinates using a user supplied formula
16 in a string. This allows for example non-linear transformation of a distance, e.g.
17 a contact coordinate or (non-)linear combinations of multiple pull coordinates.
18 This is a powerful tool for defining complex reaction coordinates and it can be combined
19 with the Accelerated Weight Histogram Method to enhance sampling.
21 Replica-exchange molecular dynamics simulations with GPU update
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24 Replica-exchange molecular dynamics now works with GPU update.