.. index:: pair_style born/coul/dsf/cs .. index:: pair_style born/coul/long/cs .. index:: pair_style born/coul/long/cs/gpu .. index:: pair_style born/coul/wolf/cs .. index:: pair_style born/coul/wolf/cs/gpu .. index:: pair_style buck/coul/long/cs .. index:: pair_style coul/long/cs .. index:: pair_style coul/long/cs/gpu .. index:: pair_style coul/wolf/cs .. index:: pair_style lj/cut/coul/long/cs .. index:: pair_style lj/class2/coul/long/cs pair_style born/coul/dsf/cs command =================================== pair_style born/coul/long/cs command ==================================== Accelerator Variants: *born/coul/long/cs/gpu* pair_style born/coul/wolf/cs command ==================================== Accelerator Variants: *born/coul/wolf/cs/gpu* pair_style buck/coul/long/cs command ==================================== pair_style coul/long/cs command =============================== Accelerator Variants: *coul/long/cs/gpu* pair_style coul/wolf/cs command =============================== pair_style lj/cut/coul/long/cs command ====================================== pair_style lj/class2/coul/long/cs command ========================================= Syntax """""" .. code-block:: LAMMPS pair_style style args * style = *born/coul/dsf/cs* or *born/coul/long/cs* or *born/coul/wolf/cs* or *buck/coul/long/cs* or *coul/long/cs* or *coul/wolf/cs* or *lj/cut/coul/long/cs* or *lj/class2/coul/long/cs* * args = list of arguments for a particular style .. parsed-literal:: *born/coul/dsf/cs* args = alpha cutoff (cutoff2) alpha = damping parameter (inverse distance units) cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units) cutoff2 = global cutoff for Coulombic (distance units) *born/coul/long/cs* args = cutoff (cutoff2) cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units) cutoff2 = global cutoff for Coulombic (optional) (distance units) *born/coul/wolf/cs* args = alpha cutoff (cutoff2) alpha = damping parameter (inverse distance units) cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units) cutoff2 = global cutoff for Coulombic (optional) (distance units) *buck/coul/long/cs* args = cutoff (cutoff2) cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units) cutoff2 = global cutoff for Coulombic (optional) (distance units) *coul/long* args = cutoff cutoff = global cutoff for Coulombic (distance units) *coul/wolf* args = alpha cutoff alpha = damping parameter (inverse distance units) cutoff = global cutoff for Coulombic (distance units) *lj/cut/coul/long/cs* args = cutoff (cutoff2) cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units) cutoff2 = global cutoff for Coulombic (optional) (distance units) *lj/class2/coul/long/cs* args = cutoff (cutoff2) cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units) cutoff2 = global cutoff for Coulombic (optional) (distance units) Examples """""""" .. code-block:: LAMMPS pair_style born/coul/dsf/cs 0.1 10.0 12.0 pair_coeff * * 0.0 1.00 0.00 0.00 0.00 pair_coeff 1 1 480.0 0.25 0.00 1.05 0.50 pair_style born/coul/long/cs 10.0 8.0 pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51 pair_style born/coul/wolf/cs 0.25 10.0 12.0 pair_coeff * * 0.0 1.00 0.00 0.00 0.00 pair_coeff 1 1 480.0 0.25 0.00 1.05 0.50 pair_style buck/coul/long/cs 10.0 pair_style buck/coul/long/cs 10.0 8.0 pair_coeff * * 100.0 1.5 200.0 pair_coeff 1 1 100.0 1.5 200.0 9.0 pair_style coul/long/cs 10.0 pair_coeff * * pair_style coul/wolf/cs 0.2 9.0 pair_coeff * * pair_style lj/cut/coul/long/cs 10.0 pair_style lj/cut/coul/long/cs 10.0 8.0 pair_coeff * * 100.0 3.0 pair_coeff 1 1 100.0 3.5 9.0 Description """"""""""" These pair styles are designed to be used with the adiabatic core/shell model of :ref:`(Mitchell and Finchham) `. See the :doc:`Howto coreshell ` page for an overview of the model as implemented in LAMMPS. All the styles are identical to the corresponding pair style without the "/cs" in the name: * :doc:`pair_style born/coul/dsf ` * :doc:`pair_style born/coul/long ` * :doc:`pair_style born/coul/wolf ` * :doc:`pair_style buck/coul/long ` * :doc:`pair_style coul/long ` * :doc:`pair_style coul/wolf ` * :doc:`pair_style lj/cut/coul/long ` * :doc:`pair_style lj/class2/coul/long ` except that they correctly treat the special case where the distance between two charged core and shell atoms in the same core/shell pair approach r = 0.0. Styles with a "/long" in the name are used with a long-range solver for Coulombic interactions via the :doc:`kspace_style ` command. They require special treatment of the short-range Coulombic interactions within the cor/shell model. Specifically, the short-range Coulomb interaction between a core and its shell should be turned off using the :doc:`special_bonds ` command by setting the 1-2 weight to 0.0, which works because the core and shell atoms are bonded to each other. This induces a long-range correction approximation which fails at small distances (~< 10e-8). Therefore, the Coulomb term which is used to calculate the correction factor is extended by a minimal distance (r_min = 1.0-6) when the interaction between a core/shell pair is treated, as follows .. math:: E = \frac{C q_i q_j}{\epsilon (r + r_{min})} \qquad r \rightarrow 0 where C is an energy-conversion constant, :math:`q_i` and :math:`q_j` are the charges on the core and shell, epsilon is the dielectric constant and :math:`r_{min}` is the minimal distance. For styles that are not used with a long-range solver, i.e. those with "/dsf" or "/wolf" in the name, the only correction is the addition of a minimal distance to avoid the possible r = 0.0 case for a core/shell pair. ---------- .. include:: accel_styles.rst ---------- Mixing, shift, table, tail correction, restart, rRESPA info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" See the corresponding doc pages for pair styles without the "cs" suffix to see how mixing, shifting, tabulation, tail correction, restarting, and rRESPA are handled by theses pair styles. ---------- Restrictions """""""""""" These pair styles are part of the CORESHELL package. They are only enabled if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. Related commands """""""""""""""" :doc:`pair_coeff `, :doc:`pair_style born `, :doc:`pair_style buck ` Default """"""" none ---------- .. _MitchellFinchham2: **(Mitchell and Finchham)** Mitchell, Finchham, J Phys Condensed Matter, 5, 1031-1038 (1993).