Loading doc/src/Eqs/pair_beck.jpgdeleted 100644 → 0 −9.23 KiB Loading image diff... doc/src/Eqs/pair_beck.texdeleted 100644 → 0 +0 −11 Original line number Diff line number Diff line \documentstyle[12pt]{article} \begin{document} $$ E\left(r\right) = A \exp\left[-\alpha r - \beta r^6\right] - \frac{B}{\left(r^2+a^2\right)^3} \left(1+\frac{2.709+3a^2}{r^2+a^2}\right) \qquad r < R_c $$ \end{document} doc/src/pair_beck.rst +21 −19 Original line number Diff line number Diff line .. index:: pair\_style beck .. index:: pair_style beck pair\_style beck command ======================== pair_style beck command ======================= pair\_style beck/gpu command ============================ pair_style beck/gpu command =========================== pair\_style beck/omp command ============================ pair_style beck/omp command =========================== Syntax """""" .. parsed-literal:: .. code-block:: LAMMPS pair_style beck Rc Loading @@ -23,10 +23,10 @@ Examples """""""" .. parsed-literal:: .. code-block:: LAMMPS pair_style beck 8.0 pair_coeff \* \* 399.671876712 0.0000867636112694 0.675 4.390 0.0003746 pair_coeff * * 399.671876712 0.0000867636112694 0.675 4.390 0.0003746 pair_coeff 1 1 399.671876712 0.0000867636112694 0.675 4.390 0.0003746 6.0 Description Loading @@ -36,8 +36,10 @@ Style *beck* computes interactions based on the potential by :ref:`(Beck) <Beck>`, originally designed for simulation of Helium. It includes truncation at a cutoff distance Rc. .. image:: Eqs/pair_beck.jpg :align: center .. math:: E(r) &= A \exp\left[-\alpha r - \beta r^6\right] - \frac{B}{\left(r^2+a^2\right)^3} \left(1+\frac{2.709+3a^2}{r^2+a^2}\right) \qquad r < R_c \\ The following coefficients must be defined for each pair of atoms types via the :doc:`pair_coeff <pair_coeff>` command as in the examples Loading @@ -45,15 +47,15 @@ above, or in the data file or restart files read by the :doc:`read_data <read_data>` or :doc:`read_restart <read_restart>` commands. * A (energy units) * B (energy-distance\^6 units) * a (distance units) * alpha (1/distance units) * beta (1/distance\^6 units) * :math:`A` (energy units) * :math:`B` (energy-distance\^6 units) * :math:`a` (distance units) * :math:`\alpha` (1/distance units) * :math:`\beta` (1/distance\^6 units) * cutoff (distance units) The last coefficient is optional. If not specified, the global cutoff Rc is used. :math:`R_c` is used. ---------- Loading Loading
doc/src/Eqs/pair_beck.texdeleted 100644 → 0 +0 −11 Original line number Diff line number Diff line \documentstyle[12pt]{article} \begin{document} $$ E\left(r\right) = A \exp\left[-\alpha r - \beta r^6\right] - \frac{B}{\left(r^2+a^2\right)^3} \left(1+\frac{2.709+3a^2}{r^2+a^2}\right) \qquad r < R_c $$ \end{document}
doc/src/pair_beck.rst +21 −19 Original line number Diff line number Diff line .. index:: pair\_style beck .. index:: pair_style beck pair\_style beck command ======================== pair_style beck command ======================= pair\_style beck/gpu command ============================ pair_style beck/gpu command =========================== pair\_style beck/omp command ============================ pair_style beck/omp command =========================== Syntax """""" .. parsed-literal:: .. code-block:: LAMMPS pair_style beck Rc Loading @@ -23,10 +23,10 @@ Examples """""""" .. parsed-literal:: .. code-block:: LAMMPS pair_style beck 8.0 pair_coeff \* \* 399.671876712 0.0000867636112694 0.675 4.390 0.0003746 pair_coeff * * 399.671876712 0.0000867636112694 0.675 4.390 0.0003746 pair_coeff 1 1 399.671876712 0.0000867636112694 0.675 4.390 0.0003746 6.0 Description Loading @@ -36,8 +36,10 @@ Style *beck* computes interactions based on the potential by :ref:`(Beck) <Beck>`, originally designed for simulation of Helium. It includes truncation at a cutoff distance Rc. .. image:: Eqs/pair_beck.jpg :align: center .. math:: E(r) &= A \exp\left[-\alpha r - \beta r^6\right] - \frac{B}{\left(r^2+a^2\right)^3} \left(1+\frac{2.709+3a^2}{r^2+a^2}\right) \qquad r < R_c \\ The following coefficients must be defined for each pair of atoms types via the :doc:`pair_coeff <pair_coeff>` command as in the examples Loading @@ -45,15 +47,15 @@ above, or in the data file or restart files read by the :doc:`read_data <read_data>` or :doc:`read_restart <read_restart>` commands. * A (energy units) * B (energy-distance\^6 units) * a (distance units) * alpha (1/distance units) * beta (1/distance\^6 units) * :math:`A` (energy units) * :math:`B` (energy-distance\^6 units) * :math:`a` (distance units) * :math:`\alpha` (1/distance units) * :math:`\beta` (1/distance\^6 units) * cutoff (distance units) The last coefficient is optional. If not specified, the global cutoff Rc is used. :math:`R_c` is used. ---------- Loading
