diff --git a/doc/src/pair_lj.rst b/doc/src/pair_lj.rst index 62cdd98cef..1a099e009b 100644 --- a/doc/src/pair_lj.rst +++ b/doc/src/pair_lj.rst @@ -43,8 +43,7 @@ given by .. math:: E = 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - - \left(\frac{\sigma}{r}\right)^6 \right] - \qquad r < r_c + \left(\frac{\sigma}{r}\right)^6 \right] \qquad r < r_c :math:`r_c` is the cutoff. @@ -64,12 +63,24 @@ file or restart files read by the :doc:`read_data ` or * :math:`\sigma` (distance units) * LJ cutoff (distance units) -Note that :math:`\sigma` is defined in the LJ formula as the zero-crossing -distance for the potential, not as the energy minimum at :math:`2^{\frac{1}{6}} \sigma`. - The last coefficient is optional. If not specified, the global LJ cutoff specified in the pair_style command is used. +Note that :math:`\sigma` is defined in the LJ formula as the +zero-crossing distance for the potential, *not* as the energy minimum at +:math:`r_0 = 2^{\frac{1}{6}} \sigma`. The _same_ potential function becomes: + +.. math:: + + E = \epsilon \left[ \left(\frac{r_0}{r}\right)^{12} - + 2 \left(\frac{r_0}{r}\right)^6 \right] \qquad r < r_c + +When using the minimum as reference width. In the literature both +formulations are used, but the describe the same potential, only the +:math:`\sigma` value must be computed by :math:`\sigma = r_0 / +2^{\frac{1}{6}}` for use with LAMMPS, if this latter formulation is +used. + ---------- A version of these styles with a soft core, *lj/cut/soft*, suitable diff --git a/doc/utils/requirements.txt b/doc/utils/requirements.txt index ac4e010147..aa71e9c5f9 100644 --- a/doc/utils/requirements.txt +++ b/doc/utils/requirements.txt @@ -1,4 +1,4 @@ -Sphinx >= 5.0.0, <7.0.0 +Sphinx >= 5.3.0, <7.1.0 sphinxcontrib-spelling sphinxcontrib-jquery git+https://github.com/akohlmey/sphinx-fortran@parallel-read