make doc of pair style mm3/switch3/coulgauss/long consistent and complete
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@ -176,6 +176,7 @@ OPT.
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* :doc:`meam/sw/spline <pair_meam_sw_spline>`
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* :doc:`meam/sw/spline <pair_meam_sw_spline>`
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* :doc:`mgpt <pair_mgpt>`
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* :doc:`mgpt <pair_mgpt>`
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* :doc:`mie/cut (g) <pair_mie>`
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* :doc:`mie/cut (g) <pair_mie>`
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* :doc:`mm3/switch3/coulgauss/long <pair_mm3_switch3_coulgauss_long>`
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* :doc:`momb <pair_momb>`
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* :doc:`momb <pair_momb>`
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* :doc:`morse (gkot) <pair_morse>`
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* :doc:`morse (gkot) <pair_morse>`
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* :doc:`morse/smooth/linear (o) <pair_morse>`
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* :doc:`morse/smooth/linear (o) <pair_morse>`
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@ -249,4 +250,3 @@ OPT.
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* :doc:`yukawa/colloid (go) <pair_yukawa_colloid>`
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* :doc:`yukawa/colloid (go) <pair_yukawa_colloid>`
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* :doc:`zbl (gko) <pair_zbl>`
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* :doc:`zbl (gko) <pair_zbl>`
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*
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*
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*
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@ -37,7 +37,7 @@ Examples
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Description
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Description
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"""""""""""
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"""""""""""
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The *mm3/switch3/coulgauss* style evaluates the MM3
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The *mm3/switch3/coulgauss/long* style evaluates the MM3
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vdW potential :ref:`(Allinger) <mm3-allinger1989>`
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vdW potential :ref:`(Allinger) <mm3-allinger1989>`
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.. image:: Eqs/pair_mm3_switch3.jpg
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.. image:: Eqs/pair_mm3_switch3.jpg
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@ -245,7 +245,7 @@ accelerated styles exist.
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* :doc:`meam/sw/spline <pair_meam_sw_spline>` - splined version of MEAM with a Stillinger-Weber term
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* :doc:`meam/sw/spline <pair_meam_sw_spline>` - splined version of MEAM with a Stillinger-Weber term
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* :doc:`mgpt <pair_mgpt>` - simplified model generalized pseudopotential theory (MGPT) potential
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* :doc:`mgpt <pair_mgpt>` - simplified model generalized pseudopotential theory (MGPT) potential
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* :doc:`mie/cut <pair_mie>` - Mie potential
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* :doc:`mie/cut <pair_mie>` - Mie potential
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* `mm3/switch3/coulgauss <pair_mm3_switch3_coulgauss>`_ - smoothed MM3 vdW potential with Gaussian electrostatics
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* :doc:`mm3/switch3/coulgauss/long <pair_mm3_switch3_coulgauss_long>`_ - smoothed MM3 vdW potential with Gaussian electrostatics
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* :doc:`momb <pair_momb>` - Many-Body Metal-Organic (MOMB) force field
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* :doc:`momb <pair_momb>` - Many-Body Metal-Organic (MOMB) force field
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* :doc:`morse <pair_morse>` - Morse potential
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* :doc:`morse <pair_morse>` - Morse potential
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* :doc:`morse/smooth/linear <pair_morse>` - linear smoothed Morse potential
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* :doc:`morse/smooth/linear <pair_morse>` - linear smoothed Morse potential
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@ -1,88 +0,0 @@
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"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Commands_all.html)
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:line
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pair_style mm3/switch3/coulgauss/long command :h3
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[Syntax:]
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pair_style style args :pre
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style = {mm3/switch3/coulgauss/long}
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args = list of arguments for a particular style :ul
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{mm3/switch3/coulgauss/long} args = cutoff (cutoff2) width
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cutoff = global cutoff for MM3 (and Coulombic if only 1 arg) (distance units)
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cutoff2 = global cutoff for Coulombic (optional) (distance units)
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width = width parameter of the smoothing function (distance units) :pre
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[Examples:]
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pair_style mm3/switch3/coulgauss/long 12.0 3.0
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pair_coeff 1 0.2 2.5 1.2 :pre
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pair_style mm3/switch3/coulgauss/long 12.0 10.0 3.0
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pair_coeff 1 0.2 2.5 1.2 :pre
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[Description:]
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The {mm3/switch3/coulgauss} style evaluates the MM3
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vdW potential "(Allinger)"_#mm3-allinger1989
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:c,image(Eqs/pair_mm3_switch3.jpg)
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, which goes smoothly to zero at the cutoff r_c as defined
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by the switching function
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:c,image(Eqs/pair_switch3.jpg)
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where w is the width defined in the arguments. This potential
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is combined with Coulomb interaction between Gaussian charge densities:
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:c,image(Eqs/pair_coulgauss.jpg)
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where qi and qj are the
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charges on the 2 atoms, epsilon is the dielectric constant which
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can be set by the "dielectric"_dielectric.html command, gamma_i and gamma_j
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are the widths of the Gaussian charge distribution and erf() is the error-function.
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This style has to be used in conjunction with the "kspace_style"_kspace_style.html command
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If one cutoff is specified it is used for both the vdW and Coulomb
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terms. If two cutoffs are specified, the first is used as the cutoff
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for the vdW terms, and the second is the cutoff for the Coulombic term.
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The following coefficients must be defined for each pair of atoms
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types via the "pair_coeff"_pair_coeff.html command as in the examples
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above, or in the data file or restart files read by the
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"read_data"_read_data.html or "read_restart"_read_restart.html
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commands:
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epsilon (energy)
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r_v (distance)
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gamma (distance) :ul
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:line
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[Mixing, shift, table, tail correction, restart, rRESPA info]:
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Mixing rules are fixed for this style as defined above.
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Shifting the potential energy is not necessary because the switching
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function ensures that the potential is zero at the cut-off.
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[Restrictions:]
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These styles are part of the USER-YAFF package. They are only
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enabled if LAMMPS was built with that package. See the "Build
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package"_Build_package.html doc page for more info.
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[Related commands:]
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"pair_coeff"_pair_coeff.html
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[Default:] none
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