diff --git a/doc/src/pair_coul_slater.rst b/doc/src/pair_coul_slater.rst index ce1dafba23..16db7c614a 100644 --- a/doc/src/pair_coul_slater.rst +++ b/doc/src/pair_coul_slater.rst @@ -12,10 +12,10 @@ Syntax .. code-block:: LAMMPS - pair_style coul/slater/cut lamda cutoff - pair_style coul/slater/long lamda cutoff + pair_style coul/slater/cut lambda cutoff + pair_style coul/slater/long lambda cutoff -lamda = decay length of the charge (distance units) +lambda = decay length of the charge (distance units) cutoff = cutoff (distance units) Examples @@ -36,24 +36,23 @@ Description """"""""""" Styles *coul/slater* compute electrostatic interactions in mesoscopic models -which employ potentials without explicit excluded-volume interactions. -The goal is to prevent artificial ionic pair formation by including a charge -distribution in the Coulomb potential, following the formulation of -:ref:`(Melchor) `: +which employ potentials without explicit excluded-volume interactions. +The goal is to prevent artificial ionic pair formation by including a charge +distribution in the Coulomb potential, following the formulation of +:ref:`(Melchor) `: .. math:: - E = \frac{Cq_iq_j}{\epsilon r} \left( 1- \left( 1 + \frac{r_{ij}}{\lambda} exp\left( -2r_{ij}/\lambda \right) \right) \right) \qquad r < r_c - + E = \frac{Cq_iq_j}{\epsilon r} \left( 1- \left( 1 + \frac{r_{ij}}{\lambda} exp\left( -2r_{ij}/\lambda \right) \right) \right) \qquad r < r_c where :math:`r_c` is the cutoff distance and :math:`\lambda` is the decay length of the charge. -C is the same Coulomb conversion factor as in the pair\_styles coul/cut and coul/long. In this way the Coulomb -interaction between ions is corrected at small distances r. -For the *coul/slater/cut* style, the potential energy for distances larger than the cutoff is zero, +C is the same Coulomb conversion factor as in the pair_styles coul/cut and coul/long. In this way the Coulomb +interaction between ions is corrected at small distances r. +For the *coul/slater/cut* style, the potential energy for distances larger than the cutoff is zero, while for the *coul/slater/long*, the long-range interactions are computed either by the Ewald or the PPPM technique. -Phenomena that can be captured at a mesoscopic level using this type of electrostatic -interactions include the formation of polyelectrolyte-surfactant aggregates, +Phenomena that can be captured at a mesoscopic level using this type of electrostatic +interactions include the formation of polyelectrolyte-surfactant aggregates, charge stabilization of colloidal suspensions, and the formation of complexes driven by charged species in biological systems. :ref:`(Vaiwala) `. @@ -66,17 +65,15 @@ commands: * :math:`r_c` (distance units) -The global decay length of the charge (:math:`\lambda`) specified in the pair\_style command is used for all pairs. - +The global decay length of the charge (:math:`\lambda`) specified in the pair_style command is used for all pairs. ---------- - **Mixing, shift, table, tail correction, restart, rRESPA info**\ : For atom type pairs I,J and I != J, the cutoff distance for the *coul/slater* styles can be mixed. The default mix value is *geometric*\ . -See the "pair\_modify" command for details. +See the "pair_modify" command for details. The :doc:`pair_modify ` shift and table options are not relevant for these pair styles. @@ -85,7 +82,7 @@ These pair styles do not support the :doc:`pair_modify ` tail option for adding long-range tail corrections to energy and pressure. -These pair styles write their information to :doc:`binary restart files `, so pair\_style and pair\_coeff commands do not need +These pair styles write their information to :doc:`binary restart files `, so pair_style and pair_coeff commands do not need to be specified in an input script that reads a restart file. This pair style can only be used via the *pair* keyword of the @@ -95,7 +92,7 @@ This pair style can only be used via the *pair* keyword of the Restrictions """""""""""" -The *coul/slater/long* style requires the long-range solvers included in the KSPACE package. +The *coul/slater/long* style requires the long-range solvers included in the KSPACE package. These styles are part of the "USER-MISC" package. They are only enabled if LAMMPS was built with that package. See the :doc:`Build package ` doc page for more info. @@ -109,13 +106,11 @@ Related commands ---------- - .. _Melchor: -**(Melchor)** Gonzalez-Melchor, Mayoral, Velázquez, and Alejandre, J Chem Phys, 125, 224107 (2006). +**(Melchor)** Gonzalez-Melchor, Mayoral, Velazquez, and Alejandre, J Chem Phys, 125, 224107 (2006). .. _Vaiwala: **(Vaiwala)** Vaiwala, Jadhav, and Thaokar, J Chem Phys, 146, 124904 (2017). -