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update coul/slater docs to align with recent changes in upstream

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Axel Kohlmeyer
2020-03-18 21:07:57 -04:00
parent 7ee63a0025
commit 842fe150eb
1 changed files with 18 additions and 23 deletions
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doc/src/pair_coul_slater.rst
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@ -12,10 +12,10 @@ Syntax
.. code-block:: LAMMPS .. code-block:: LAMMPS
pair_style coul/slater/cut lamda cutoff pair_style coul/slater/cut lambda cutoff
pair_style coul/slater/long lamda 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) cutoff = cutoff (distance units)
Examples Examples
@ -36,24 +36,23 @@ Description
""""""""""" """""""""""
Styles *coul/slater* compute electrostatic interactions in mesoscopic models Styles *coul/slater* compute electrostatic interactions in mesoscopic models
which employ potentials without explicit excluded-volume interactions. which employ potentials without explicit excluded-volume interactions.
The goal is to prevent artificial ionic pair formation by including a charge The goal is to prevent artificial ionic pair formation by including a charge
distribution in the Coulomb potential, following the formulation of distribution in the Coulomb potential, following the formulation of
:ref:`(Melchor) <Melchor>`: :ref:`(Melchor) <Melchor>`:
.. math:: .. 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. 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 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. 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, 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. 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 Phenomena that can be captured at a mesoscopic level using this type of electrostatic
interactions include the formation of polyelectrolyte-surfactant aggregates, interactions include the formation of polyelectrolyte-surfactant aggregates,
charge stabilization of colloidal suspensions, and the formation of charge stabilization of colloidal suspensions, and the formation of
complexes driven by charged species in biological systems. :ref:`(Vaiwala) <Vaiwala>`. complexes driven by charged species in biological systems. :ref:`(Vaiwala) <Vaiwala>`.
@ -66,17 +65,15 @@ commands:
* :math:`r_c` (distance units) * :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**\ : **Mixing, shift, table, tail correction, restart, rRESPA info**\ :
For atom type pairs I,J and I != J, the cutoff distance for the 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*\ . *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 <pair_modify>` shift and table options are not relevant The :doc:`pair_modify <pair_modify>` shift and table options are not relevant
for these pair styles. for these pair styles.
@ -85,7 +82,7 @@ These pair styles do not support the :doc:`pair_modify <pair_modify>`
tail option for adding long-range tail corrections to energy and tail option for adding long-range tail corrections to energy and
pressure. pressure.
These pair styles write their information to :doc:`binary restart files <restart>`, so pair\_style and pair\_coeff commands do not need These pair styles write their information to :doc:`binary restart files <restart>`, so pair_style and pair_coeff commands do not need
to be specified in an input script that reads a restart file. 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 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 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 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 <Build_package>` doc page for more info. LAMMPS was built with that package. See the :doc:`Build package <Build_package>` doc page for more info.
@ -109,13 +106,11 @@ Related commands
---------- ----------
.. _Melchor: .. _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)** Vaiwala, Jadhav, and Thaokar, J Chem Phys, 146, 124904 (2017). **(Vaiwala)** Vaiwala, Jadhav, and Thaokar, J Chem Phys, 146, 124904 (2017).