diff --git a/doc/src/pair_sw_3b_table.rst b/doc/src/pair_sw_angle_table.rst similarity index 96% rename from doc/src/pair_sw_3b_table.rst rename to doc/src/pair_sw_angle_table.rst index 2d57803a61..a50b7eaaf5 100644 --- a/doc/src/pair_sw_3b_table.rst +++ b/doc/src/pair_sw_angle_table.rst @@ -1,6 +1,6 @@ -.. index:: pair_style sw/3b/table +.. index:: pair_style sw/angle/table -pair_style sw/3b/table command +pair_style sw/angle/table command ============================== Syntax @@ -10,7 +10,7 @@ Syntax pair_style style -* style = *sw/3b/table* +* style = *sw/angle/table* Examples @@ -18,7 +18,7 @@ Examples .. code-block:: LAMMPS - pair_style sw/3b/table + pair_style sw/angle/table pair_coeff * * spce.sw type pair_coeff * * GaN.sw Ga N Ga @@ -26,7 +26,7 @@ Examples Description """"""""""" -The *sw/3b/table* style is a modification of the original +The *sw/angle/table* style is a modification of the original :doc:`pair_style sw `. It has been developed for coarse-grained simulations (of water) (:ref:`Scherer1 `), but can be employed for all kinds of systems. It computes a modified 3-body @@ -48,12 +48,12 @@ system of atoms as where :math:`\phi_2` is a two-body term and :math:`\phi_3` is a three-body term. The summations in the formula are over all neighbors J and K of atom I within a cutoff distance :math:`a \sigma`. -In contrast to the original *sw* style, *sw/3b/table* allows for a flexible +In contrast to the original *sw* style, *sw/angle/table* allows for a flexible three-body term :math:`f^{\textrm{3b}}\left(\theta_{ijk}\right)` which is read in as a tabulated interaction. It can be parameterized with the csg_fmatch app of VOTCA as available at: https://gitlab.mpcdf.mpg.de/votca/votca. -Only a single pair_coeff command is used with the *sw/3b/table* style +Only a single pair_coeff command is used with the *sw/angle/table* style which specifies a modified Stillinger-Weber potential file with parameters for all needed elements. These are mapped to LAMMPS atom types by specifying N_el additional arguments after the ".sw" filename in the pair_coeff command, @@ -78,7 +78,7 @@ The first 2 arguments must be \* \* so as to span all LAMMPS atom types. The first three Si arguments map LAMMPS atom types 1,2,3 to the Si element in the SW file. The final C argument maps LAMMPS atom type 4 to the C element in the SW file. If a mapping value is specified as -NULL, the mapping is not performed. This can be used when a *sw/3b/table* +NULL, the mapping is not performed. This can be used when a *sw/angle/table* potential is used as part of the *hybrid* pair style. The NULL values are placeholders for atom types that will be used with other potentials. @@ -298,7 +298,7 @@ in the tutorial folder. Related commands """""""""""""""" -:doc:`pair_coeff `, :doc:`pair_style sw `, :doc:`pair_style 3b/table ` +:doc:`pair_coeff `, :doc:`pair_style sw `, :doc:`pair_style threebody/table ` ----------