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Docs warning for charge in DielectricConstant (#4263)
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* Docs warning for charge in DielectricConstant
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PicoCentauri authored Sep 2, 2023
1 parent e3354d1 commit c2e6df9
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4 changes: 3 additions & 1 deletion package/CHANGELOG
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Expand Up @@ -13,7 +13,7 @@ The rules for this file:
* release numbers follow "Semantic Versioning" http://semver.org

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??/??/?? IAlibay, ianmkenney
??/??/?? IAlibay, ianmkenney, PicoCentauri

* 2.7.0

Expand All @@ -22,6 +22,8 @@ Fixes
their original type value (np.float64 and np.nan) (PR #4272)

Enhancements
* Added a warning about charge neutrality to the documentation of
`DielectricConstant` (Issue #4262, PR #4263)

Changes
* The `mda-xdrlib` module is now a core dependency of MDAnalysis
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4 changes: 4 additions & 0 deletions package/MDAnalysis/analysis/dielectric.py
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Expand Up @@ -65,6 +65,10 @@ class DielectricConstant(AnalysisBase):
the usual case if electrostatics are handled with a Ewald summation
technique. See [Neumann1983]_ for details on the derivation.
.. warning::
Applying this class requires that no free charges, such as ions or
charged fragments, are present in the simulation.
Parameters
----------
atomgroup : MDAnalysis.core.groups.AtomGroup
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