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Can now detect when the AmberPrm file changes the atom order because of
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non-contiguous molecules. The reordering info is passed to the frame parsers
when the files are loaded so that they can transparently reorder the
frame data as it is read.
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chryswoods committed Feb 21, 2024
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Expand Up @@ -135,15 +135,15 @@ organisation on `GitHub <https://github.com/openbiosim/sire>`__.
enables the user to specify which perturbable properties to use,
e.g. ``map={"dihedral0": "dihedral_a", "dihedral1": "dihedral_b"}``.

* Please add an item to this changelog when you create your PR

* Added more support for Boresch restraints. Specifically, :func:`sire.restraints.boresch`
now supports the specification of equilibrium values, uses different default force
constants, and warns the user if the restraints are likely to be unstable.
constants, and warns the user if the restraints are likely to be unstable.
:func:`sire.restraints.get_standard_state_correction` was implemented for Boresch
restraints. Tests were added for restraint creation and for the standard state
correction. Boresch restraints were added to :doc:`tutorial <tutorial/part06/03_restraints>`.

* Please add an item to this changelog when you create your PR

`2023.5.1 <https://github.com/openbiosim/sire/compare/2023.5.0...2023.5.1>`__ - January 2024
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