various documentation updates
- spelling fixes - formatting conventions - grammar fixes and clarifications - full integration into manual build procedure
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@ -37,6 +37,7 @@ OPT.
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*
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* :doc:`adp (ko) <pair_adp>`
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* :doc:`agni (o) <pair_agni>`
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* :doc:`aip/water/2dm (o) <pair_aip_water_2dm>`
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* :doc:`airebo (io) <pair_airebo>`
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* :doc:`airebo/morse (io) <pair_airebo>`
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* :doc:`amoeba (g) <pair_amoeba>`
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@ -35,8 +35,8 @@ Description
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.. versionadded:: xxxx2023
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The *aip/water/2dm* style computes the anisotropic interfacial
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potential (AIP) potential for interfaces of water with two-dimensinal (2D)
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The *aip/water/2dm* style computes the anisotropic interfacial potential
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(AIP) potential for interfaces of water with two-dimensional (2D)
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materials as described in :ref:`(Feng) <Feng>`.
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.. math::
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@ -56,41 +56,45 @@ materials as described in :ref:`(Feng) <Feng>`.
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Where :math:`\mathrm{Tap}(r_{ij})` is the taper function which provides
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a continuous cutoff (up to third derivative) for interatomic separations
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larger than :math:`r_c` :doc:`pair_style ilp_graphene_hbn <pair_ilp_graphene_hbn>`.
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larger than :math:`r_c` :doc:`pair_style ilp_graphene_hbn
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<pair_ilp_graphene_hbn>`.
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It is important to include all the pairs to build the neighbor list for
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calculating the normals.
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.. note::
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Since each water molecule contains one oxygen atom and two hydrogen atoms,
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a new definition is proposed (see In :ref:`(Feng) <Feng>`),the atomic
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normal vectors of hydrogen atoms are assumed to lie along the corresponding
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oxygen-hydrogen bonds and the normal vector of the central oxygen atom
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is defined as their average.
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Since each water molecule contains one oxygen atom and two hydrogen
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atoms, a new definition is proposed (see In :ref:`(Feng) <Feng>`),the
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atomic normal vectors of hydrogen atoms are assumed to lie along the
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corresponding oxygen-hydrogen bonds and the normal vector of the
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central oxygen atom is defined as their average.
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The parameter file (e.g. COH.aip.water.2dm), is intended for use with *metal*
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:doc:`units <units>`, with energies in meV. Two additional parameters,
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*S*, and *rcut* are included in the parameter file. *S* is designed to
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facilitate scaling of energies. *rcut* is designed to build the neighbor
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list for calculating the normals for each atom pair.
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The provided parameter file, ``COH.aip.water.2dm``, is intended for use
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with *metal* :doc:`units <units>`, with energies in meV. Two additional
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parameters, *S*, and *rcut* are included in the parameter file. *S* is
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designed to facilitate scaling of energies; *rcut* is designed to build
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the neighbor list for calculating the normals for each atom pair.
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.. note::
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The parameters presented in the parameter file (e.g. COH.aip.water.2dm),
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are fitted with taper function by setting the cutoff equal to 16.0
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Angstrom. Using different cutoff or taper function should be careful.
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These parameters provide a good description in both short- and long-range
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interaction regimes. This feature is essential for simulations in high pressure
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regime (i.e., the interlayer distance is smaller than the equilibrium
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distance).
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The parameters presented in the provided parameter file,
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``COH.aip.water.2dm``, are fitted with the taper function enabled by
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setting the cutoff equal to 16.0 Angstrom. Using a different cutoff
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or taper function setting should be carefully checked as they can
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lead to significant errors. These parameters provide a good
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description in both short- and long-range interaction regimes. This
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feature is essential for simulations in high pressure regime (i.e.,
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the interlayer distance is smaller than the equilibrium distance).
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This potential must be used in combination with hybrid/overlay.
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Other interactions can be set to zero using pair_style *none*\ .
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This potential must be used in combination with hybrid/overlay. Other
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interactions can be set to zero using :doc:`pair_coeff settings
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<pair_coeff>` with the pair style set to *none*\ .
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This pair style tallies a breakdown of the total interlayer potential
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energy into sub-categories, which can be accessed via the :doc:`compute pair <compute_pair>` command as a vector of values of length 2.
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The 2 values correspond to the following sub-categories:
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energy into sub-categories, which can be accessed via the :doc:`compute
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pair <compute_pair>` command as a vector of values of length 2. The 2
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values correspond to the following sub-categories:
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1. *E_vdW* = vdW (attractive) energy
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2. *E_Rep* = Repulsive energy
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@ -132,11 +136,11 @@ if LAMMPS was built with that package. See the :doc:`Build package
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This pair style requires the newton setting to be *on* for pair
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interactions.
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The COH.aip.water.2dm potential file provided with LAMMPS (see the potentials
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directory) are parameterized for *metal* units. You can use this
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potential with any LAMMPS units, but you would need to create your
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COH.aip.water.2dm potential file with coefficients listed in the appropriate
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units, if your simulation does not use *metal* units.
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The ``COH.aip.water.2dm`` potential file provided with LAMMPS is
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parameterized for *metal* units. You can use this pair style with any
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LAMMPS units, but you would need to create your own potential file with
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parameters in the appropriate units, if your simulation does not use
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*metal* units.
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Related commands
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""""""""""""""""
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@ -158,8 +162,8 @@ Default
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tap_flag = 1
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----------
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.. _Feng:
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**(Feng)** Z. Feng and W. Ouyang et al., J. Phys. Chem. C. 127, 8704-8713 (2023).
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@ -114,6 +114,7 @@ accelerated styles exist.
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* :doc:`adp <pair_adp>` - angular dependent potential (ADP) of Mishin
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* :doc:`agni <pair_agni>` - AGNI machine-learning potential
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* :doc:`aip/water/2dm <pair_aip_water_2dm>` - anisotropic interfacial potential for water in 2d geometries
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* :doc:`airebo <pair_airebo>` - AIREBO potential of Stuart
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* :doc:`airebo/morse <pair_airebo>` - AIREBO with Morse instead of LJ
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* :doc:`amoeba <pair_amoeba>` -
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