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@ -1556,9 +1556,9 @@ MESONT package
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**Contents:**
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**Contents:**
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MESONT is a LAMMPS package for simulation of nanomechanics of
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MESONT is a LAMMPS package for simulation of nanomechanics of nanotubes
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nanotubes (NTs). The model is based on a coarse-grained representation
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(NTs). The model is based on a coarse-grained representation of NTs as
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of NTs as "flexible cylinders" consisting of a variable number of
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"flexible cylinders" consisting of a variable number of
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segments. Internal interactions within a NT and the van der Waals
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segments. Internal interactions within a NT and the van der Waals
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interaction between the tubes are described by a mesoscopic force field
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interaction between the tubes are described by a mesoscopic force field
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designed and parameterized based on the results of atomic-level
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designed and parameterized based on the results of atomic-level
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@ -1566,26 +1566,28 @@ molecular dynamics simulations. The description of the force field is
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provided in the papers listed below.
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provided in the papers listed below.
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This package contains two independent implementations of this model:
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This package contains two independent implementations of this model:
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:doc:`pair_style mesont/tpm <pair_mesont_tpm>` is the original implemention
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:doc:`pair_style mesont/tpm <pair_mesont_tpm>` is the original
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of the model based on a Fortran library in the ``lib/mesont`` folder. The
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implementation of the model based on a Fortran library in the
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second implementation is given by the mesocnt styles (:doc:`bond_style mesocnt <bond_mesocnt>`,
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``lib/mesont`` folder. The second implementation is provided by the
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:doc:`angle_style mesocnt <angle_mesocnt>` and :doc:`pair_style mesocnt <pair_mesocnt>`).
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mesocnt styles (:doc:`bond_style mesocnt <bond_mesocnt>`,
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The mesocnt implemenation has the same features as the original implementation with the
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:doc:`angle_style mesocnt <angle_mesocnt>` and :doc:`pair_style mesocnt
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addition of friction,
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<pair_mesocnt>`). The mesocnt implementation has the same features as
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but is directly implemented in C++, interfaces more cleanly with general LAMMPS
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the original implementation with the addition of friction, but is
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functionality and is typically faster. It also doesn't require its own atom style
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directly implemented in C++, interfaces more cleanly with general LAMMPS
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and can be installed without any external libraries.
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functionality, and is typically faster. It also does not require its own
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atom style and can be installed without any external libraries.
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**Download of potential files:**
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**Download of potential files:**
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The potential files for these pair styles are *very* large and thus
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The potential files for these pair styles are *very* large and thus are
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are not included in the regular downloaded packages of LAMMPS or the
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not included in the regular downloaded packages of LAMMPS or the git
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git repositories. Instead, they will be automatically downloaded
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repositories. Instead, they will be automatically downloaded from a web
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from a web server when the package is installed for the first time.
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server when the package is installed for the first time.
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**Authors of the *mesont* styles:**
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**Authors of the *mesont* styles:**
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Maxim V. Shugaev (University of Virginia), Alexey N. Volkov (University of Alabama), Leonid V. Zhigilei (University of Virginia)
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Maxim V. Shugaev (University of Virginia), Alexey N. Volkov (University
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of Alabama), Leonid V. Zhigilei (University of Virginia)
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**Author of the *mesocnt* styles:**
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**Author of the *mesocnt* styles:**
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Philipp Kloza (U Cambridge)
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Philipp Kloza (U Cambridge)
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@ -40,7 +40,7 @@ the harmonic and linear regime respectively and :math:`\Delta
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\theta_\text{B}` is the buckling angle. Note that the usual 1/2 factor
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\theta_\text{B}` is the buckling angle. Note that the usual 1/2 factor
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for the harmonic potential is included in :math:`K_\text{H}`.
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for the harmonic potential is included in :math:`K_\text{H}`.
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The style implements parametrisation presets of :math:`K_\text{H}`,
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The style implements parameterization presets of :math:`K_\text{H}`,
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:math:`K_\text{B}` and :math:`\Delta \theta_\text{B}` for mesoscopic
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:math:`K_\text{B}` and :math:`\Delta \theta_\text{B}` for mesoscopic
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simulations of carbon nanotubes based on the atomistic simulations of
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simulations of carbon nanotubes based on the atomistic simulations of
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:ref:`(Srivastava) <Srivastava_2>` and buckling considerations of
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:ref:`(Srivastava) <Srivastava_2>` and buckling considerations of
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@ -68,14 +68,14 @@ Preset *C* is for carbon nanotubes, and the additional parameters are:
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Here, :math:`r_0` is the equilibrium distance of the bonds included in
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Here, :math:`r_0` is the equilibrium distance of the bonds included in
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the angle, see :doc:`bond_style mesocnt <bond_mesocnt>`.
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the angle, see :doc:`bond_style mesocnt <bond_mesocnt>`.
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In harmonic mode with preset *custom*, the additional paramter is:
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In harmonic mode with preset *custom*, the additional parameter is:
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* :math:`K_\text{H}` (energy)
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* :math:`K_\text{H}` (energy)
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Hence, this setting is simply a wrapper for :doc:`bond_style harmonic
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Hence, this setting is simply a wrapper for :doc:`bond_style harmonic
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<bond_harmonic>` with an equilibrium angle of 180 degrees.
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<bond_harmonic>` with an equilibrium angle of 180 degrees.
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In harmonic mode with preset *custom*, the additional paramters are:
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In harmonic mode with preset *custom*, the additional parameters are:
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* :math:`K_\text{H}` (energy)
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* :math:`K_\text{H}` (energy)
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* :math:`K_\text{B}` (energy)
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* :math:`K_\text{B}` (energy)
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@ -31,7 +31,7 @@ The *mesocnt* bond style is a wrapper for the :doc:`harmonic
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where :math:`r_0` is the equilibrium bond distance. Note that the
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where :math:`r_0` is the equilibrium bond distance. Note that the
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usual 1/2 factor is included in :math:`K`. The style implements
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usual 1/2 factor is included in :math:`K`. The style implements
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parametrisation presets of :math:`K` for mesoscopic simulations of
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parameterization presets of :math:`K` for mesoscopic simulations of
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carbon nanotubes based on the atomistic simulations of
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carbon nanotubes based on the atomistic simulations of
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:ref:`(Srivastava) <Srivastava_1>`.
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:ref:`(Srivastava) <Srivastava_1>`.
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@ -95,7 +95,7 @@ accelerated styles exist.
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* :doc:`harmonic <bond_harmonic>` - harmonic bond
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* :doc:`harmonic <bond_harmonic>` - harmonic bond
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* :doc:`harmonic/shift <bond_harmonic_shift>` - shifted harmonic bond
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* :doc:`harmonic/shift <bond_harmonic_shift>` - shifted harmonic bond
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* :doc:`harmonic/shift/cut <bond_harmonic_shift_cut>` - shifted harmonic bond with a cutoff
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* :doc:`harmonic/shift/cut <bond_harmonic_shift_cut>` - shifted harmonic bond with a cutoff
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* :doc:`mesocnt <bond_mesocnt>` - Harmonic bond wrapper with parametrisation presets for nanotubes
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* :doc:`mesocnt <bond_mesocnt>` - Harmonic bond wrapper with parameterization presets for nanotubes
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* :doc:`mm3 <bond_mm3>` - MM3 anharmonic bond
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* :doc:`mm3 <bond_mm3>` - MM3 anharmonic bond
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* :doc:`morse <bond_morse>` - Morse bond
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* :doc:`morse <bond_morse>` - Morse bond
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* :doc:`nonlinear <bond_nonlinear>` - nonlinear bond
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* :doc:`nonlinear <bond_nonlinear>` - nonlinear bond
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@ -97,7 +97,7 @@ shifted logistic function:
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----------
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----------
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In the pair_style command, the modes described above can be toggeled
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In the pair_style command, the modes described above can be toggled
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using the *segment* or *chain* keywords. The neighbor list cutoff
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using the *segment* or *chain* keywords. The neighbor list cutoff
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defines the cutoff within which atoms are included in the neighbor
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defines the cutoff within which atoms are included in the neighbor
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list for constructing neighboring CNT chains. This is different from
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list for constructing neighboring CNT chains. This is different from
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@ -2249,6 +2249,7 @@ nanoparticles
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nanotube
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nanotube
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Nanotube
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Nanotube
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nanotubes
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nanotubes
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nanowires
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Narulkar
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Narulkar
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nasa
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nasa
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nasr
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nasr
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