reformat, remove accelerator info, correct restrictions
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.. index:: pair_style ylz
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.. index:: pair_style ylz
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.. index:: pair_style ylz/gpu
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.. index:: pair_style ylz/intel
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.. index:: pair_style ylz/omp
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pair_style ylc command
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pair_style ylc command
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===========================
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===========================
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Accelerator Variants: *ylz/gpu*, *ylz/intel*, *ylz/omp*
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Syntax
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Syntax
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""""""
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""""""
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@ -30,14 +25,29 @@ Examples
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Description
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Description
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"""""""""""
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"""""""""""
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The *ylz* (Yuan-Li-Zhang)
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The *ylz* (Yuan-Li-Zhang) :ref:`(Yuan) <Yuan>` style computes
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:ref:`(Yuan) <Yuan>` style computes anisotropic interactions between pairs of particles considering the relative particle orientations via the formulas
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anisotropic interactions between pairs of particles considering the
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relative particle orientations via the formulas
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.. math::
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.. math::
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U ( \mathbf{r}_{ij}, \mathbf{n}_i, \mathbf{n}_j ) =\left\{\begin{matrix} \mathbf{u}_R(r)+\left [ 1-\phi (\mathbf{r\hat{}}_{ij}, \mathbf{n}_i, \mathbf{n}_j ) \right ]\epsilon, ~~ r<\mathbf{r}_{min} \\ \mathbf{u}_A(r)\phi (\mathbf{r\hat{}}_{ij}, \mathbf{n}_i, \mathbf{n}_j ),~~ \mathbf{r}_{min}<r<\mathbf{r}_{c} \\ \end{matrix}\right.\\\\ \phi (\mathbf{r\hat{}}_{ij}, \mathbf{n}_i, \mathbf{n}_j )=1+\mu (a(\mathbf{r\hat{}}_{ij}, \mathbf{n}_i, \mathbf{n}_j )-1) \\\\ a(\mathbf{r\hat{}}_{ij}, \mathbf{n}_i, \mathbf{n}_j )=(\mathbf{n}_i\times\mathbf{r\hat{}}_{ij} )\cdot (\mathbf{n}_j\times\mathbf{r\hat{}}_{ij} )+sin\mathbf{\theta}_0(\mathbf{n}_i-\mathbf{n}_j)\cdot \mathbf{r\hat{}}_{ij}\\\\ \mathbf{u}_R(r)=\epsilon \left [ \left ( \frac{{r}_{min}}{r} \right )^{4}-2\left ( \frac{{r}_{min}}{r}\right )^{2} \right ] \\\\ \mathbf{u}_A(r)=-\epsilon\;cos^{2\zeta }\left ( \frac{\pi}{2}\frac{\left ( {r}-{r}_{min} \right )}{\left ( {r}_{c}-{r}_{min} \right )} \right ) \\
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U ( \mathbf{r}_{ij}, \mathbf{n}_i, \mathbf{n}_j ) =\left\{\begin{matrix} \mathbf{u}_R(r)+\left [ 1-\phi (\mathbf{r\hat{}}_{ij}, \mathbf{n}_i, \mathbf{n}_j ) \right ]\epsilon, ~~ r<\mathbf{r}_{min} \\ \mathbf{u}_A(r)\phi (\mathbf{r\hat{}}_{ij}, \mathbf{n}_i, \mathbf{n}_j ),~~ \mathbf{r}_{min}<r<\mathbf{r}_{c} \\ \end{matrix}\right.\\\\ \phi (\mathbf{r\hat{}}_{ij}, \mathbf{n}_i, \mathbf{n}_j )=1+\mu (a(\mathbf{r\hat{}}_{ij}, \mathbf{n}_i, \mathbf{n}_j )-1) \\\\ a(\mathbf{r\hat{}}_{ij}, \mathbf{n}_i, \mathbf{n}_j )=(\mathbf{n}_i\times\mathbf{r\hat{}}_{ij} )\cdot (\mathbf{n}_j\times\mathbf{r\hat{}}_{ij} )+sin\mathbf{\theta}_0(\mathbf{n}_i-\mathbf{n}_j)\cdot \mathbf{r\hat{}}_{ij}\\\\ \mathbf{u}_R(r)=\epsilon \left [ \left ( \frac{{r}_{min}}{r} \right )^{4}-2\left ( \frac{{r}_{min}}{r}\right )^{2} \right ] \\\\ \mathbf{u}_A(r)=-\epsilon\;cos^{2\zeta }\left ( \frac{\pi}{2}\frac{\left ( {r}-{r}_{min} \right )}{\left ( {r}_{c}-{r}_{min} \right )} \right ) \\
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where :math:`r_{i}` and :math:`r_{j}` are the center position vectors of particles i and j, respectively, :math:`r_{ij}=r_{i}-r_{j}` is the inter-particle distance vector, :math:`r=\left|r_{ij} \right|` and :math:`{r\hat{}}_{ij}=\mathbf{r}_{ij}/r`. The unit vectors :math:`n_{i}` and :math:`n_{j}` represent the axes of symmetry of particles i and j, respectively. :math:`u_R` and :math:`u_A` are the repulsive and attractive potentials. :math:`\phi` is an angular function which depends on the relative orientation between pair particles. :math:`\mu` is the parameter related to bending rigidity, :math:`\theta_{0}` is the parameter related to the spontaneous curvature, and :math:`\epsilon` is the energy unit, respectively. The :math:`\zeta` controls the slope of the attractive branch and :math:`{r}_{c}`is the cutoff radius. :math:`r_{min}` is the distance which minimizes the potential energy :math:`u_{A}(r)`and :math:`r_{min}=2^{1/6}\sigma`, where :math:`\sigma` is the length unit.
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where :math:`r_{i}` and :math:`r_{j}` are the center position vectors of
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particles i and j, respectively, :math:`r_{ij}=r_{i}-r_{j}` is the
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inter-particle distance vector, :math:`r=\left|r_{ij} \right|` and
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:math:`{r\hat{}}_{ij}=\mathbf{r}_{ij}/r`. The unit vectors :math:`n_{i}`
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and :math:`n_{j}` represent the axes of symmetry of particles i and j,
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respectively. :math:`u_R` and :math:`u_A` are the repulsive and
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attractive potentials. :math:`\phi` is an angular function which depends
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on the relative orientation between pair particles. :math:`\mu` is the
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parameter related to bending rigidity, :math:`\theta_{0}` is the
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parameter related to the spontaneous curvature, and :math:`\epsilon` is
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the energy unit, respectively. The :math:`\zeta` controls the slope of
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the attractive branch and :math:`{r}_{c}`is the cutoff
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radius. :math:`r_{min}` is the distance which minimizes the potential
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energy :math:`u_{A}(r)`and :math:`r_{min}=2^{1/6}\sigma`, where
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:math:`\sigma` is the length unit.
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Use of this pair style requires the NVE, NVT, or NPT fixes with the *asphere* extension (e.g. :doc:`fix nve/asphere <fix_nve_asphere>`) in order to integrate particle rotation. Additionally, :doc:`atom_style ellipsoid <atom_style>` should be used since it defines the rotational state of each particle.
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Use of this pair style requires the NVE, NVT, or NPT fixes with the *asphere* extension (e.g. :doc:`fix nve/asphere <fix_nve_asphere>`) in order to integrate particle rotation. Additionally, :doc:`atom_style ellipsoid <atom_style>` should be used since it defines the rotational state of each particle.
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@ -53,29 +63,28 @@ The following coefficients must be defined for each pair of atoms types via the
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The last coefficient is optional. If not specified, the global
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The last coefficient is optional. If not specified, the global
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cutoff specified in the pair_style command is used.
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cutoff specified in the pair_style command is used.
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----------
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.. include:: accel_styles.rst
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----------
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----------
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Mixing, shift, table, tail correction, restart, rRESPA info
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Mixing, shift, table, tail correction, restart, rRESPA info
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"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
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"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
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For atom type pairs I,J and I != J, the epsilon and sigma coefficients and cutoff distance for this pair style can be mixed. The default mix value is *geometric*\ . See the "pair_modify" command for details.
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For atom type pairs I,J and I != J, the epsilon and sigma coefficients
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and cutoff distance for this pair style can be mixed. The default mix
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value is *geometric*\ . See the "pair_modify" command for details.
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The :doc:`pair_modify <pair_modify>` table option is not relevant for this pair style.
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The :doc:`pair_modify <pair_modify>` table option is not relevant for
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this pair style.
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This pair style does not support the :doc:`pair_modify <pair_modify>` tail option for adding long-range tail corrections to energy and pressure.
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This pair style does not support the :doc:`pair_modify <pair_modify>`
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tail option for adding long-range tail corrections to energy and
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pressure.
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This pair style writes its information to :doc:`binary restart files <restart>`, so pair_style and pair_coeff commands do not need to be specified in an input script that reads a restart file.
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This pair style writes its information to :doc:`binary restart files
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<restart>`, so pair_style and pair_coeff commands do not need to be
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specified in an input script that reads a restart file.
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This pair style can only be used via the *pair* keyword of the :doc:`run_style respa <run_style>` command. It does not support the
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This pair style can only be used via the *pair* keyword of the
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:doc:`run_style respa <run_style>` command. It does not support the
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*inner*, *middle*, *outer* keywords.
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*inner*, *middle*, *outer* keywords.
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----------
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----------
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@ -83,24 +92,26 @@ This pair style can only be used via the *pair* keyword of the :doc:`run_style r
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Restrictions
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Restrictions
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""""""""""""
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""""""""""""
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The *ylz* style is part of the ASPHERE package. It is only enabled if LAMMPS was built with that package. See the :doc:`Build package <Build_package>` page for more info.
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The *ylz* style is part of the ASPHERE package. It is only enabled if
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LAMMPS was built with that package. See the :doc:`Build package
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<Build_package>` page for more info.
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These pair styles require that atoms store torque and a quaternion to represent their orientation, as defined by the :doc:`atom_style <atom_style>`. It also require they store a per-type :doc:`shape <set>`. The particles cannot store a per-particle diameter.
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This pair style requires that atoms store torque and a quaternion to
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represent their orientation, as defined by the :doc:`atom_style
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<atom_style>`. It also requires they store a per-atom :doc:`shape
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<set>`. The particles cannot store a per-particle diameter.
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This pair style requires that atoms be ellipsoids as defined by the
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This pair style requires that **all** atoms are ellipsoids as defined by
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:doc:`atom_style ellipsoid <atom_style>` command.
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the :doc:`atom_style ellipsoid <atom_style>` command.
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Particles acted on by the potential can be finite-size aspherical or
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spherical particles, or point particles. Spherical particles have all
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3 of their shape parameters equal to each other. Point particles have
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all 3 of their shape parameters equal to 0.0.
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Related commands
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Related commands
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""""""""""""""""
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""""""""""""""""
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:doc:`pair_coeff <pair_coeff>`, :doc:`fix nve/asphere <fix_nve_asphere>`,
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:doc:`pair_coeff <pair_coeff>`, :doc:`fix nve/asphere
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:doc:`compute temp/asphere <compute_temp_asphere>`, :doc:`pair_style resquared <pair_resquared>`, :doc:`pair_style gayberne <pair_resquared>`
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:doc:<fix_nve_asphere>`, `compute temp/asphere <compute_temp_asphere>`,
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:doc::doc:`pair_style resquared <pair_resquared>`, :doc:`pair_style
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:doc:gayberne <pair_resquared>`
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Default
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Default
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"""""""
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"""""""
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