You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
* Add support for ``SOMD2`` FEP analysis using data frames with different numbers of samples (`#415 <https://github.com/OpenBioSim/biosimspace/pull/415>`__).
16
+
* Add support for the ABCG2 charge method for GAFF parameterisation (`#421 <https://github.com/OpenBioSim/biosimspace/pull/421>`__).
* Fixed FEP energy trajectory slicing when intitial sample time is non-zero (`#424 <https://github.com/OpenBioSim/biosimspace/pull/424>`__).
19
+
* Add workaround for incompatibility between ``ParmEd`` and ``NumPy`` 2.3 (`#428 <https://github.com/OpenBioSim/biosimspace/pull/428>`__).
20
+
* Remove ``AnteChamber`` check when using ``OpenFF-NAGL`` (`#428 <https://github.com/OpenBioSim/biosimspace/pull/428>`__).
21
+
* Add missing OPC water solvation function docstring (`#431 <https://github.com/OpenBioSim/biosimspace/pull/431>`__).
22
+
* Use ``NumPy`` native ``array.tolist()`` rather than ``list(array)`` and add missing ATM protocol ``__str__`` methods (`#435 <https://github.com/OpenBioSim/biosimspace/pull/435>`__).
23
+
* Add missing OPC water solvation function docstring (`#431 <https://github.com/OpenBioSim/biosimspace/pull/431>`__).
24
+
* Allow user to skip writing of velocities to output files (`#437 <https://github.com/OpenBioSim/biosimspace/pull/437>`__).
25
+
* Add support for renumbering molecules when copying a system (`#440 <https://github.com/OpenBioSim/biosimspace/pull/440>`__).
26
+
* Added a molecular editing tutorial (`#447 <https://github.com/OpenBioSim/biosimspace/pull/447>`__).
27
+
* Fixed issue with a non-singleton being used in a set within a mapping pruning function (`#454 <https://github.com/OpenBioSim/biosimspace/pull/454>`__).
28
+
* Fix handling of trajectory frame reconstruction when using a perturbable reference system (`#456 <https://github.com/OpenBioSim/biosimspace/pull/456>`__).
0 commit comments