diff --git a/doc/src/pair_list.rst b/doc/src/pair_list.rst index 76b31623ad..be7ec0c239 100644 --- a/doc/src/pair_list.rst +++ b/doc/src/pair_list.rst @@ -30,15 +30,17 @@ Description """"""""""" Style *list* computes interactions between explicitly listed pairs of -atoms with the option to select functional form and parameters for -each individual pair. Because the parameters are set in the list -file, the pair_coeff command has no parameters (but still needs to be -provided). The *check* and *nocheck* keywords enable/disable a test -that checks whether all listed bonds were present and computed. +atoms with the option to select functional form and parameters for each +individual pair. Because the parameters are set in the list file, the +pair_coeff command has no parameters (but still needs to be provided). +The *check* and *nocheck* keywords enable/disable tests that checks +whether all listed pairs of atom IDs were present and the interactions +computed. If *nocheck* is set and either atom ID is not present, the +interaction is skipped. This pair style can be thought of as a hybrid between bonded, -non-bonded, and restraint interactions. It will typically be used as -an additional interaction within the *hybrid/overlay* pair style. It +non-bonded, and restraint interactions. It will typically be used as an +additional interaction within the *hybrid/overlay* pair style. It currently supports three interaction styles: a 12-6 Lennard-Jones, a Morse and a harmonic potential. @@ -55,10 +57,10 @@ The format of the list file is as follows: ID2 = atom ID of second atom style = style of interaction coeffs = list of coeffs - cutoff = cutoff for interaction (optional) + cutoff = cutoff for interaction (optional, except for style *quartic*) -The cutoff parameter is optional. If not specified, the global cutoff -is used. +The cutoff parameter is optional for all but the *quartic* interactions. +If it is not specified, the global cutoff is used. Here is an example file: @@ -120,7 +122,7 @@ and the coefficients: * :math:`b_2` (distance units) * :math:`r_c` (distance units) -Note that the global cutoff specified by *pair_style list* command is ignored, unless :math:`r_c` is not specified. In this case, :math:`r_c` equals the sqare root of the globle cutoff. +Note that the per list entry cutoff :math:`r_c` is **required** for *quartic* interactions. ---------- @@ -136,8 +138,9 @@ pair style. The :doc:`pair_modify ` table and tail options are not relevant for this pair style. -This pair style does not write its information to :doc:`binary restart files `, so pair_style and pair_coeff commands need -to be specified in an input script that reads a restart file. +This pair style does not write its information to :doc:`binary restart +files `, so pair_style and pair_coeff commands 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 :doc:`run_style respa ` command. It does not support the @@ -149,17 +152,18 @@ Restrictions """""""""""" This pair style does not use a neighbor list and instead identifies -atoms by their IDs. This has two consequences: 1) The cutoff has to be -chosen sufficiently large, so that the second atom of a pair has to be -a ghost atom on the same node on which the first atom is local; -otherwise the interaction will be skipped. You can use the *check* -option to detect, if interactions are missing. 2) Unlike other pair -styles in LAMMPS, an atom I will not interact with multiple images of -atom J (assuming the images are within the cutoff distance), but only -with the nearest image. +atoms by their IDs. This has two consequences: 1) The cutoff has to be +chosen sufficiently large, so that the second atom of a pair has to be a +ghost atom on the same node on which the first atom is local; otherwise +the interaction will be skipped. You can use the *check* option to +detect, if interactions are missing. 2) Unlike other pair styles in +LAMMPS, an atom I will not interact with multiple images of atom J +(assuming the images are within the cutoff distance), but only with the +closest image. -This style is part of the MISC package. It is only enabled if -LAMMPS is build with that package. See the :doc:`Build package ` page on for more info. +This style is part of the MISC package. It is only enabled if LAMMPS is +build with that package. See the :doc:`Build package ` +page on for more info. Related commands """"""""""""""""