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Navraj Lalli
2025-04-24 10:42:42 +01:00
parent 7ca493917a
commit ad086f26a5
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doc/src/fix_qeq_rel_reaxff.rst
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@ -37,7 +37,6 @@ Examples
Description
"""""""""""
.. versionadded:: 19Nov2024
This fix implements the QEqR method for charge equilibration, which
differs from the QEq charge equilibration method :ref:`(Rappe and
@ -45,6 +44,7 @@ Goddard) <Rappe4>` only in how external electric fields are accounted
for. This fix therefore raises a warning when used without :doc:`fix
efield <fix_efield>` since :doc:`fix qeq/reaxff <fix_qeq_reaxff>` should
be used without an external electric field. Charges are computed with
.. versionadded:: 2Apr2025
the QEqR method by minimizing the electrostatic energy of the system in
the same way as the QEq method but where the absolute electronegativity,
:math:`\chi_i`, of each atom in the QEq method is replaced with an