From fbf1fcc605dcc4433f9eb26fb3cef80769753256 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 7 Apr 2023 23:48:58 -0400 Subject: [PATCH] small corrections. remove redundant statement. --- doc/src/pair_lj_expand_sphere.rst | 6 ++---- 1 file changed, 2 insertions(+), 4 deletions(-) diff --git a/doc/src/pair_lj_expand_sphere.rst b/doc/src/pair_lj_expand_sphere.rst index 07ea1695c0..c60cf160f0 100644 --- a/doc/src/pair_lj_expand_sphere.rst +++ b/doc/src/pair_lj_expand_sphere.rst @@ -48,9 +48,8 @@ different sigma values as in :doc:`pair style lj/cut/sphere \left(\frac{\sigma}{r - \Delta}\right)^6 \right] \qquad r < r_c + \Delta -:math:`r_c` is the cutoff ratio which does not include the `\Delta` -:math:distance. I.e. the actual force cutoff is the sum -:math:`r_c + \Delta`. +:math:`r_c` is the cutoff which does not include the distance :math:`\Delta`. +I.e. the actual force cutoff is the sum :math:`r_c + \Delta`. This is the same potential function used by the :doc:`lj/expand ` pair style, but the :math:`\Delta` parameter is not @@ -58,7 +57,6 @@ set as a per-type parameter via the :doc:`pair_coeff command `. Instead it is calculated individually for each pair using the per-atom diameter attribute of :doc:`atom_style sphere ` for the two atoms as the average diameter, :math:`\Delta = \frac{1}{2} (d_i + d_j)` -The cutoff is the specified cutoff :math:`r_c` plus the shift distance :math:`\Delta`. Note that :math:`\sigma` is defined in the LJ formula above as the zero-crossing distance for the potential, *not* as the energy minimum which