various documentation updates

- spelling fixes
- formatting conventions
- grammar fixes and clarifications
- full integration into manual build procedure
This commit is contained in:
Axel Kohlmeyer
2023-06-06 16:08:50 -04:00
parent 51b45d6830
commit c4d49324b5
4 changed files with 39 additions and 30 deletions

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@ -37,6 +37,7 @@ OPT.
*
* :doc:`adp (ko) <pair_adp>`
* :doc:`agni (o) <pair_agni>`
* :doc:`aip/water/2dm (o) <pair_aip_water_2dm>`
* :doc:`airebo (io) <pair_airebo>`
* :doc:`airebo/morse (io) <pair_airebo>`
* :doc:`amoeba (g) <pair_amoeba>`

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