From 60fe08c3283830703bbc4ffb9891292928604283 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 7 May 2025 15:47:35 -0400 Subject: [PATCH] clarify and rewrap --- doc/src/fix_qeq_rel_reaxff.rst | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/doc/src/fix_qeq_rel_reaxff.rst b/doc/src/fix_qeq_rel_reaxff.rst index 354b53e775..98023ab51a 100644 --- a/doc/src/fix_qeq_rel_reaxff.rst +++ b/doc/src/fix_qeq_rel_reaxff.rst @@ -44,11 +44,11 @@ equilibration, which differs from the QEq charge equilibration method :ref:`(Rappe and Goddard) ` only in how external electric fields are accounted for. This fix therefore raises a warning when used without :doc:`fix efield ` since :doc:`fix qeq/reaxff ` -should be used without an external electric field. Charges are computed with -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 -effective electronegativity given by +should be used when no external electric field is present. Charges are +computed with 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 effective electronegativity given by .. math:: \chi_{\mathrm{r}i} = \chi_i + \frac{\sum_{j=1}^{N} \beta(\phi_i - \phi_j) S_{ij}}