update 2 doc pages for DIELECTRIC package
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@ -283,21 +283,22 @@ Note that there may be additional arguments required along with the
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arguments are described on the :doc:`Howto body <Howto_body>` doc page.
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For the *dielectric* style, each particle can be either a physical
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particle (e.g. an ion), or an interface particle representing a boundary
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element between two regions of different dielectric constant. For
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interface particles, in addition to the properties associated with
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atom_style full, each particle also should be assigned a normal unit
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vector (defined by normx, normy, normz), an area (area/patch), the
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particle (e.g. an ion), or an interface particle representing a
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boundary element between two regions of different dielectric
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constant. For interface particles, in addition to the properties
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associated with atom_style full, each particle also should be assigned
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a unit dipole vector (mu) representing the direction of the induced
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dipole moment at each interface particle, an area (area/patch), the
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difference and mean of the dielectric constants of two sides of the
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interface along the direction of the normal vector (ed and em), the
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local dielectric constant at the boundary element (epsilon), and a mean
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local curvature (curv). Physical particles must be assigned these
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values, as well, but only their local dielectric constants will be used;
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see documentation for associated :doc:`pair styles <pair_dielectric>`
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and :doc:`fixes <fix_polarize>`. The distinction between the physical
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and interface particles is only meaningful when :doc:`fix polarize
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<fix_polarize>` commands are applied to the interface particles. This
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style is part of the DIELECTRIC package.
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local dielectric constant at the boundary element (epsilon), and a
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mean local curvature (curv). Physical particles must be assigned
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these values, as well, but only their local dielectric constants will
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be used; see documentation for associated :doc:`pair styles
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<pair_dielectric>` and :doc:`fixes <fix_polarize>`. The distinction
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between the physical and interface particles is only meaningful when
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:doc:`fix polarize <fix_polarize>` commands are applied to the
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interface particles. This style is part of the DIELECTRIC package.
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For the *dipole* style, a point dipole vector mu is defined for each
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point particle. Note that if you wish the particles to be finite-size
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@ -838,7 +838,7 @@ of analysis.
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* - charge
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- atom-ID atom-type q x y z
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* - dielectric
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- atom-ID atom-type q x y z normx normy normz area ed em epsilon curvature
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- atom-ID atom-type q x y z mux muy muz area ed em epsilon curvature
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* - dipole
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- atom-ID atom-type q x y z mux muy muz
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* - dpd
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@ -901,8 +901,6 @@ The per-atom values have these meanings and units, listed alphabetically:
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* mass = mass of particle (mass units)
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* molecule-ID = integer ID of molecule the atom belongs to
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* mux,muy,muz = components of dipole moment of atom (dipole units) (see general triclinic note below)
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* normx,normy,normz = components of dielectric dipole moment of atom (dipole
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units) (see general triclinic note below)
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* q = charge on atom (charge units)
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* rho = density (need units) for SPH particles
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* sp = magnitude of magnetic spin of atom (Bohr magnetons)
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@ -928,17 +926,16 @@ zero.
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If the data file defines a general triclinic box, then the
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following per-atom values in the list above are per-atom vectors
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which imply an orientation: (mux,muy,muz), (normx,normy,normz),
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(spx,spy,spz). This means they should be specified consistent with
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the general triclinic box and its orientation relative to the
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standard x,y,z coordinate axes. For example a dipole moment vector
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which will be in the +x direction once LAMMPS converts from a
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general to restricted triclinic box, should be specified in the
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data file in the direction of the **A** edge vector. Likewise the
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(x0,y0,z0) per-atom strain-free coordinates should be inside the
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general triclinic simulation box as explained in the note above.
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See the :doc:`Howto triclinic <Howto_triclinic>` doc page for more
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details.
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which imply an orientation: (mux,muy,muz) and (spx,spy,spz). This
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means they should be specified consistent with the general
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triclinic box and its orientation relative to the standard x,y,z
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coordinate axes. For example a dipole moment vector which will be
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in the +x direction once LAMMPS converts from a general to
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restricted triclinic box, should be specified in the data file in
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the direction of the **A** edge vector. Likewise the (x0,y0,z0)
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per-atom strain-free coordinates should be inside the general
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triclinic simulation box as explained in the note above. See the
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:doc:`Howto triclinic <Howto_triclinic>` doc page for more details.
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The atom-ID is used to identify the atom throughout the simulation and
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in dump files. Normally, it is a unique value from 1 to Natoms for
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