From 7f2e1bfbcc9297e89cb7089305994cb9e7c9725d Mon Sep 17 00:00:00 2001 From: Simon Gravelle Date: Thu, 12 Jun 2025 22:52:46 +0200 Subject: [PATCH] fixed mixing rule tutorial 4 --- docs/sphinx/source/tutorial4/tutorial.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/docs/sphinx/source/tutorial4/tutorial.rst b/docs/sphinx/source/tutorial4/tutorial.rst index 190d94eb..44d9cc64 100644 --- a/docs/sphinx/source/tutorial4/tutorial.rst +++ b/docs/sphinx/source/tutorial4/tutorial.rst @@ -188,8 +188,8 @@ tutorials, with the important exception of ``pair_coeff O WALL``, pairwise interactions were only assigned between atoms of identical types. By default, LAMMPS calculates the pair coefficients for the interactions between atoms of different types (i and j) by using -geometric average: :math:`\epsilon_{ij} = (\epsilon_{ii} + \epsilon_{jj})/2`, -:math:`\sigma_{ij} = (\sigma_{ii} + \sigma_{jj})/2`. However, if the default +geometric average: :math:`\epsilon_{ij} = \sqrt{\epsilon_{ii} \epsilon_{jj}}`, +:math:`\sigma_{ij} = \sqrt{\sigma_{ii} \sigma_{jj}}`. However, if the default value of :math:`5.941\,\text{kcal/mol}` was used for :math:`\epsilon_\text{1-5}`, the solid walls would be extremely hydrophilic, causing the water molecules to form dense layers. As a comparison, the water-water energy