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