changelog

plumed · Mar 8, 2023 · 51fbae0 · 51fbae0 · PlumedBot · Mar 8, 2023
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commit 51fbae0
Showing 1 changed file with 3 additions and 0 deletions.
diff --git a/CHANGES/v2.9.md b/CHANGES/v2.9.md
@@ -22,6 +22,7 @@ This page contains changes that will end up in 2.9
   - SimpleMD has been parallelized with OpenMP. Keyword `maxneighbor` has been removed (not needed anymore).
     In addition, SimpleMD now supports custom values for `epsilon` and `sigma`
   - \ref CENTER and \ref COM have new options `SET_CHARGE` and `SET_MASS` to assign them ad hoc charge and mass values
+  - A tool to compute time-averaged bias potentials has been added in the python module (see `help(plumed.hills_time_average)`).
 
 - New in LogMFD module:
   - `TEMPPD` keyword has been newly introduced, which allows for manually setting the temperature of the Boltzmann factor in the Jarzynski weight in LogPD.
@@ -44,4 +45,6 @@ This page contains changes that will end up in 2.9
     - Added thread-safe reference counter to wrapper.
     - Added locks for thread-unsafe molfile plugins.
   - Plumed patch now accepts the `--include` option. Might become the default in a future version.
+  - Python (cython) wrappers now only use plain C instead of C++. Plumed exceptions are mapped to python exceptions.
+  - Step number is now stored as a `long long int`. Might facilitate Windows compatibility.