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@ -165,7 +165,19 @@ calculations accessed in the various ways described above.
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<P>Each compute style has its own doc page which describes its arguments
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and what it does. Here is an alphabetic list of compute styles
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available in LAMMPS:
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available in LAMMPS. They are also given in more compact form in the
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compute section of <A HREF = "Section_commands.html#cmd_5">this page</A>.
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</P>
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<P>There are also additional compute styles (not listed here) submitted
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by users which are included in the LAMMPS distribution. The list of
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these with links to the individual styles are given in the compute
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section of <A HREF = "Section_commands.html#cmd_5">this page</A>.
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</P>
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<P>There are also additional accelerated compute styles (note listed
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here) included in the LAMMPS distribution for faster performance on
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CPUs and GPUs. The list of these with links to the individual styles
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are given in the compute section of <A HREF = "Section_commands.html#cmd_5">this
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page</A>.
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</P>
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<UL><LI><A HREF = "compute_bond_local.html">angle/local</A> - theta and energy of each angle
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<LI><A HREF = "compute_atom_molecule.html">atom/molecule</A> - sum per-atom properties for each molecule
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@ -180,6 +192,7 @@ available in LAMMPS:
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<LI><A HREF = "compute_coord_atom.html">coord/atom</A> - coordination number for each atom
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<LI><A HREF = "compute_damage_atom.html">damage/atom</A> - Peridynamic damage for each atom
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<LI><A HREF = "compute_dihedral_local.html">dihedral/local</A> - angle of each dihedral
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<LI><A HREF = "compute_dilatation_atom.html">dilatation/atom</A> - Peridynamic dilatation for each atom
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<LI><A HREF = "compute_displace_atom.html">displace/atom</A> - displacement of each atom
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<LI><A HREF = "compute_erotate_asphere.html">erotate/asphere</A> - rotational energy of aspherical particles
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<LI><A HREF = "compute_erotate_rigid.html">erotate/rigid</A> - rotational energy of rigid bodies
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@ -197,10 +210,12 @@ available in LAMMPS:
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<LI><A HREF = "compute_ke_rigid.html">ke/rigid</A> - translational kinetic energy of rigid bodies
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<LI><A HREF = "compute_msd.html">msd</A> - mean-squared displacement of group of atoms
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<LI><A HREF = "compute_msd_molecule.html">msd/molecule</A> - mean-squared displacement for each molecule
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<LI><A HREF = "compute_msd_nongauss.html">msd/nongauss</A> - MSD and non-Gaussian parameter of group of atoms
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<LI><A HREF = "compute_pair.html">pair</A> - values computed by a pair style
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<LI><A HREF = "compute_pair_local.html">pair/local</A> - distance/energy/force of each pairwise interaction
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<LI><A HREF = "compute_pe.html">pe</A> - potential energy
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<LI><A HREF = "compute_pe_atom.html">pe/atom</A> - potential energy for each atom
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<LI><A HREF = "compute_plasticity_atom.html">plasticity/atom</A> - Peridynamic plasticity for each atom
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<LI><A HREF = "compute_pressure.html">pressure</A> - total pressure and pressure tensor
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<LI><A HREF = "compute_property_atom.html">property/atom</A> - convert atom attributes to per-atom vectors/arrays
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<LI><A HREF = "compute_property_local.html">property/local</A> - convert local attributes to localvectors/arrays
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@ -220,6 +235,7 @@ available in LAMMPS:
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<LI><A HREF = "compute_temp_region.html">temp/region</A> - temperature of a region of atoms
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<LI><A HREF = "compute_temp_sphere.html">temp/sphere</A> - temperature of spherical particles
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<LI><A HREF = "compute_ti.html">ti</A> - thermodyanmic integration free energy values
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<LI><A HREF = "compute_vacf.html">vacf</A> - velocity-autocorrelation function of group of atoms
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<LI><A HREF = "compute_voronoi_atom.html">voronoi/atom</A> - Voronoi volume and neighbors for each atom
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</UL>
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<P>There are also additional compute styles submitted by users which are
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|
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@ -160,7 +160,19 @@ calculations accessed in the various ways described above.
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Each compute style has its own doc page which describes its arguments
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and what it does. Here is an alphabetic list of compute styles
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available in LAMMPS:
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available in LAMMPS. They are also given in more compact form in the
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compute section of "this page"_Section_commands.html#cmd_5.
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There are also additional compute styles (not listed here) submitted
|
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by users which are included in the LAMMPS distribution. The list of
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these with links to the individual styles are given in the compute
|
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section of "this page"_Section_commands.html#cmd_5.
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There are also additional accelerated compute styles (note listed
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here) included in the LAMMPS distribution for faster performance on
|
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CPUs and GPUs. The list of these with links to the individual styles
|
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are given in the compute section of "this
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page"_Section_commands.html#cmd_5.
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"angle/local"_compute_bond_local.html - theta and energy of each angle
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"atom/molecule"_compute_atom_molecule.html - sum per-atom properties for each molecule
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@ -175,6 +187,7 @@ available in LAMMPS:
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"coord/atom"_compute_coord_atom.html - coordination number for each atom
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"damage/atom"_compute_damage_atom.html - Peridynamic damage for each atom
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"dihedral/local"_compute_dihedral_local.html - angle of each dihedral
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"dilatation/atom"_compute_dilatation_atom.html - Peridynamic dilatation for each atom
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"displace/atom"_compute_displace_atom.html - displacement of each atom
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"erotate/asphere"_compute_erotate_asphere.html - rotational energy of aspherical particles
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"erotate/rigid"_compute_erotate_rigid.html - rotational energy of rigid bodies
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@ -192,10 +205,12 @@ available in LAMMPS:
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"ke/rigid"_compute_ke_rigid.html - translational kinetic energy of rigid bodies
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"msd"_compute_msd.html - mean-squared displacement of group of atoms
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"msd/molecule"_compute_msd_molecule.html - mean-squared displacement for each molecule
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"msd/nongauss"_compute_msd_nongauss.html - MSD and non-Gaussian parameter of group of atoms
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"pair"_compute_pair.html - values computed by a pair style
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"pair/local"_compute_pair_local.html - distance/energy/force of each pairwise interaction
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"pe"_compute_pe.html - potential energy
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"pe/atom"_compute_pe_atom.html - potential energy for each atom
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"plasticity/atom"_compute_plasticity_atom.html - Peridynamic plasticity for each atom
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"pressure"_compute_pressure.html - total pressure and pressure tensor
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"property/atom"_compute_property_atom.html - convert atom attributes to per-atom vectors/arrays
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"property/local"_compute_property_local.html - convert local attributes to localvectors/arrays
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@ -215,6 +230,7 @@ available in LAMMPS:
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"temp/region"_compute_temp_region.html - temperature of a region of atoms
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"temp/sphere"_compute_temp_sphere.html - temperature of spherical particles
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"ti"_compute_ti.html - thermodyanmic integration free energy values
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"vacf"_compute_vacf.html - velocity-autocorrelation function of group of atoms
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"voronoi/atom"_compute_voronoi_atom.html - Voronoi volume and neighbors for each atom :ul
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There are also additional compute styles submitted by users which are
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@ -19,14 +19,14 @@
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</PRE>
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<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
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<LI>pressure = style name of this compute command
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<LI>temp-ID = ID of compute that calculates temperature
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<LI>temp-ID = ID of compute that calculates temperature, can be NULL if not needed
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<LI>zero or more keywords may be appended
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<LI>keyword = <I>ke</I> or <I>pair</I> or <I>bond</I> or <I>angle</I> or <I>dihedral</I> or <I>improper</I> or <I>kspace</I> or <I>fix</I> or <I>virial</I>
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</UL>
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<P><B>Examples:</B>
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</P>
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<PRE>compute 1 all pressure myTemp
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compute 1 all pressure thermo_temp pair bond
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<PRE>compute 1 all pressure thermo_temp
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compute 1 all pressure NULL pair bond
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</PRE>
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<P><B>Description:</B>
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</P>
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@ -68,12 +68,20 @@ means include all terms except the kinetic energy <I>ke</I>.
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</P>
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<P>The temperature and kinetic energy tensor is not calculated by this
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compute, but rather by the temperature compute specified with the
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command. Normally this compute should calculate the temperature of
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all atoms for consistency with the virial term, but any compute style
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that calculates temperature can be used, e.g. one that excludes frozen
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atoms or other degrees of freedom.
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command. If the kinetic energy is not included in the pressure, than
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the temperature compute is not used and can be specified as NULL.
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Normally the temperature compute used by compute pressure should
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calculate the temperature of all atoms for consistency with the virial
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term, but any compute style that calculates temperature can be used,
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e.g. one that excludes frozen atoms or other degrees of freedom.
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</P>
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<P>Note that the N in the first formula above is really
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<P>Note that if desired the specified temperature compute can be one that
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subtracts off a bias to calculate a temperature using only the thermal
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velocity of the atoms, e.g. by subtracting a background streaming
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velocity. See the doc pages for individual <A HREF = "compute.html">compute
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commands</A> to determine which ones include a bias.
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</P>
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<P>Also note that the N in the first formula above is really
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degrees-of-freedom divided by d = dimensionality, where the DOF value
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is calcluated by the temperature compute. See the various <A HREF = "compute.html">compute
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temperature</A> styles for details.
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@ -15,14 +15,14 @@ compute ID group-ID pressure temp-ID keyword ... :pre
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ID, group-ID are documented in "compute"_compute.html command
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pressure = style name of this compute command
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temp-ID = ID of compute that calculates temperature
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temp-ID = ID of compute that calculates temperature, can be NULL if not needed
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zero or more keywords may be appended
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keyword = {ke} or {pair} or {bond} or {angle} or {dihedral} or {improper} or {kspace} or {fix} or {virial} :ul
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[Examples:]
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compute 1 all pressure myTemp
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compute 1 all pressure thermo_temp pair bond :pre
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compute 1 all pressure thermo_temp
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compute 1 all pressure NULL pair bond :pre
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[Description:]
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@ -51,7 +51,7 @@ ordered xx, yy, zz, xy, xz, yz. The equation for the I,J components
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(where I and J = x,y,z) is similar to the above formula, except that
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the first term uses components of the kinetic energy tensor and the
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second term uses components of the virial tensor:
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:c,image(Eqs/pressure_tensor.jpg)
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If no extra keywords are listed, the entire equations above are
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@ -64,12 +64,20 @@ means include all terms except the kinetic energy {ke}.
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The temperature and kinetic energy tensor is not calculated by this
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compute, but rather by the temperature compute specified with the
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command. Normally this compute should calculate the temperature of
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all atoms for consistency with the virial term, but any compute style
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that calculates temperature can be used, e.g. one that excludes frozen
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atoms or other degrees of freedom.
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command. If the kinetic energy is not included in the pressure, than
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the temperature compute is not used and can be specified as NULL.
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Normally the temperature compute used by compute pressure should
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calculate the temperature of all atoms for consistency with the virial
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term, but any compute style that calculates temperature can be used,
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e.g. one that excludes frozen atoms or other degrees of freedom.
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|
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Note that the N in the first formula above is really
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Note that if desired the specified temperature compute can be one that
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subtracts off a bias to calculate a temperature using only the thermal
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velocity of the atoms, e.g. by subtracting a background streaming
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velocity. See the doc pages for individual "compute
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commands"_compute.html to determine which ones include a bias.
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Also note that the N in the first formula above is really
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degrees-of-freedom divided by d = dimensionality, where the DOF value
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is calcluated by the temperature compute. See the various "compute
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temperature"_compute.html styles for details.
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|
|
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@ -13,17 +13,19 @@
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</H3>
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<P><B>Syntax:</B>
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</P>
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<PRE>compute ID group-ID stress/atom keyword ...
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<PRE>compute ID group-ID stress/atom temp-ID keyword ...
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</PRE>
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<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
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<LI>stress/atom = style name of this compute command
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<LI>temp-ID = ID of compute that calculates temperature, can be NULL if not needed
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<LI>zero or more keywords may be appended
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<LI>keyword = <I>ke</I> or <I>pair</I> or <I>bond</I> or <I>angle</I> or <I>dihedral</I> or <I>improper</I> or <I>kspace</I> or <I>fix</I> or <I>virial</I>
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</UL>
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<P><B>Examples:</B>
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</P>
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<PRE>compute 1 mobile stress/atom
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compute 1 all stress/atom pair bond
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<PRE>compute 1 mobile stress/atom NULL
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compute 1 mobile stress/atom myRamp
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compute 1 all stress/atom NULL pair bond
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</PRE>
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<P><B>Description:</B>
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</P>
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@ -40,19 +42,21 @@ the symmetric tensor:
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</P>
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<CENTER><IMG SRC = "Eqs/stress_tensor.jpg">
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</CENTER>
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<P>The first term is a kinetic energy contribution for atom <I>I</I>. The
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second term is a pairwise energy contribution where <I>n</I> loops over the
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<I>Np</I> neighbors of atom <I>I</I>, <I>r1</I> and <I>r2</I> are the positions of the 2
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atoms in the pairwise interaction, and <I>F1</I> and <I>F2</I> are the forces on
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the 2 atoms resulting from the pairwise interaction. The third term
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is a bond contribution of similar form for the <I>Nb</I> bonds which atom
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<I>I</I> is part of. There are similar terms for the <I>Na</I> angle, <I>Nd</I>
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dihedral, and <I>Ni</I> improper interactions atom <I>I</I> is part of. There
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is also a term for the KSpace contribution from long-range Coulombic
|
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interactions, if defined. Finally, there is a term for the <I>Nf</I>
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<A HREF = "fix.html">fixes</A> that apply internal constraint forces to atom <I>I</I>.
|
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Currently, only the <A HREF = "fix_shake.html">fix shake</A> and <A HREF = "fix_rigid.html">fix
|
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rigid</A> commands contribute to this term.
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<P>The first term is a kinetic energy contribution for atom <I>I</I>. See
|
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details below on how the specified <I>temp-ID</I> can affect the velocities
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used in this calculation. The second term is a pairwise energy
|
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contribution where <I>n</I> loops over the <I>Np</I> neighbors of atom <I>I</I>, <I>r1</I>
|
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and <I>r2</I> are the positions of the 2 atoms in the pairwise interaction,
|
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and <I>F1</I> and <I>F2</I> are the forces on the 2 atoms resulting from the
|
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pairwise interaction. The third term is a bond contribution of
|
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similar form for the <I>Nb</I> bonds which atom <I>I</I> is part of. There are
|
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similar terms for the <I>Na</I> angle, <I>Nd</I> dihedral, and <I>Ni</I> improper
|
||||
interactions atom <I>I</I> is part of. There is also a term for the KSpace
|
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contribution from long-range Coulombic interactions, if defined.
|
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Finally, there is a term for the <I>Nf</I> <A HREF = "fix.html">fixes</A> that apply
|
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internal constraint forces to atom <I>I</I>. Currently, only the <A HREF = "fix_shake.html">fix
|
||||
shake</A> and <A HREF = "fix_rigid.html">fix rigid</A> commands
|
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contribute to this term.
|
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</P>
|
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<P>As the coefficients in the formula imply, a virial contribution
|
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produced by a small set of atoms (e.g. 4 atoms in a dihedral or 3
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|
|
@ -84,13 +88,30 @@ per-atom stress is calculated. Thus it can significantly increase the
|
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cost of the PPPM calculation if it is needed on a large fraction of
|
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the simulation timesteps.
|
||||
</P>
|
||||
<P>The <I>temp-ID</I> argument can be used to affect the per-atom velocities
|
||||
used in the kinetic energy contribution to the total stress. If the
|
||||
kinetic energy is not included in the stress, than the temperature
|
||||
compute is not used and can be specified as NULL. If the kinetic
|
||||
energy is included and you wish to use atom velocities as-is, then
|
||||
<I>temp-ID</I> can also be specified as NULL. If desired, the specified
|
||||
temperature compute can be one that subtracts off a bias to leave each
|
||||
atom with only a thermal velocity to use in the formula above, e.g. by
|
||||
subtracting a background streaming velocity. See the doc pages for
|
||||
individual <A HREF = "compute.html">compute commands</A> to determine which ones
|
||||
include a bias.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P>Note that as defined in the formula, per-atom stress is the negative
|
||||
of the per-atom pressure tensor. It is also really a stress*volume
|
||||
formulation, meaning the computed quantity is in units of
|
||||
pressure*volume. It would need to be divided by a per-atom volume to
|
||||
have units of stress (pressure), but an individual atom's volume is
|
||||
not well defined or easy to compute in a deformed solid or a liquid.
|
||||
Thus, if the diagonal components of the per-atom stress tensor are
|
||||
See the <A HREF = "compute_voronoi_atom.html">compute voronoi/atom</A> command for
|
||||
one possible way to estimate a per-atom volume.
|
||||
</P>
|
||||
<P>Thus, if the diagonal components of the per-atom stress tensor are
|
||||
summed for all atoms in the system and the sum is divided by dV, where
|
||||
d = dimension and V is the volume of the system, the result should be
|
||||
-P, where P is the total pressure of the system.
|
||||
|
|
@ -98,7 +119,7 @@ d = dimension and V is the volume of the system, the result should be
|
|||
<P>These lines in an input script for a 3d system should yield that
|
||||
result. I.e. the last 2 columns of thermo output will be the same:
|
||||
</P>
|
||||
<PRE>compute peratom all stress/atom
|
||||
<PRE>compute peratom all stress/atom NULL
|
||||
compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
|
||||
variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)
|
||||
thermo_style custom step temp etotal press v_press
|
||||
|
|
|
|||
|
|
@ -10,17 +10,19 @@ compute stress/atom command :h3
|
|||
|
||||
[Syntax:]
|
||||
|
||||
compute ID group-ID stress/atom keyword ... :pre
|
||||
compute ID group-ID stress/atom temp-ID keyword ... :pre
|
||||
|
||||
ID, group-ID are documented in "compute"_compute.html command
|
||||
stress/atom = style name of this compute command
|
||||
temp-ID = ID of compute that calculates temperature, can be NULL if not needed
|
||||
zero or more keywords may be appended
|
||||
keyword = {ke} or {pair} or {bond} or {angle} or {dihedral} or {improper} or {kspace} or {fix} or {virial} :ul
|
||||
|
||||
[Examples:]
|
||||
|
||||
compute 1 mobile stress/atom
|
||||
compute 1 all stress/atom pair bond :pre
|
||||
compute 1 mobile stress/atom NULL
|
||||
compute 1 mobile stress/atom myRamp
|
||||
compute 1 all stress/atom NULL pair bond :pre
|
||||
|
||||
[Description:]
|
||||
|
||||
|
|
@ -37,19 +39,21 @@ the symmetric tensor:
|
|||
|
||||
:c,image(Eqs/stress_tensor.jpg)
|
||||
|
||||
The first term is a kinetic energy contribution for atom {I}. The
|
||||
second term is a pairwise energy contribution where {n} loops over the
|
||||
{Np} neighbors of atom {I}, {r1} and {r2} are the positions of the 2
|
||||
atoms in the pairwise interaction, and {F1} and {F2} are the forces on
|
||||
the 2 atoms resulting from the pairwise interaction. The third term
|
||||
is a bond contribution of similar form for the {Nb} bonds which atom
|
||||
{I} is part of. There are similar terms for the {Na} angle, {Nd}
|
||||
dihedral, and {Ni} improper interactions atom {I} is part of. There
|
||||
is also a term for the KSpace contribution from long-range Coulombic
|
||||
interactions, if defined. Finally, there is a term for the {Nf}
|
||||
"fixes"_fix.html that apply internal constraint forces to atom {I}.
|
||||
Currently, only the "fix shake"_fix_shake.html and "fix
|
||||
rigid"_fix_rigid.html commands contribute to this term.
|
||||
The first term is a kinetic energy contribution for atom {I}. See
|
||||
details below on how the specified {temp-ID} can affect the velocities
|
||||
used in this calculation. The second term is a pairwise energy
|
||||
contribution where {n} loops over the {Np} neighbors of atom {I}, {r1}
|
||||
and {r2} are the positions of the 2 atoms in the pairwise interaction,
|
||||
and {F1} and {F2} are the forces on the 2 atoms resulting from the
|
||||
pairwise interaction. The third term is a bond contribution of
|
||||
similar form for the {Nb} bonds which atom {I} is part of. There are
|
||||
similar terms for the {Na} angle, {Nd} dihedral, and {Ni} improper
|
||||
interactions atom {I} is part of. There is also a term for the KSpace
|
||||
contribution from long-range Coulombic interactions, if defined.
|
||||
Finally, there is a term for the {Nf} "fixes"_fix.html that apply
|
||||
internal constraint forces to atom {I}. Currently, only the "fix
|
||||
shake"_fix_shake.html and "fix rigid"_fix_rigid.html commands
|
||||
contribute to this term.
|
||||
|
||||
As the coefficients in the formula imply, a virial contribution
|
||||
produced by a small set of atoms (e.g. 4 atoms in a dihedral or 3
|
||||
|
|
@ -81,12 +85,29 @@ per-atom stress is calculated. Thus it can significantly increase the
|
|||
cost of the PPPM calculation if it is needed on a large fraction of
|
||||
the simulation timesteps.
|
||||
|
||||
The {temp-ID} argument can be used to affect the per-atom velocities
|
||||
used in the kinetic energy contribution to the total stress. If the
|
||||
kinetic energy is not included in the stress, than the temperature
|
||||
compute is not used and can be specified as NULL. If the kinetic
|
||||
energy is included and you wish to use atom velocities as-is, then
|
||||
{temp-ID} can also be specified as NULL. If desired, the specified
|
||||
temperature compute can be one that subtracts off a bias to leave each
|
||||
atom with only a thermal velocity to use in the formula above, e.g. by
|
||||
subtracting a background streaming velocity. See the doc pages for
|
||||
individual "compute commands"_compute.html to determine which ones
|
||||
include a bias.
|
||||
|
||||
:line
|
||||
|
||||
Note that as defined in the formula, per-atom stress is the negative
|
||||
of the per-atom pressure tensor. It is also really a stress*volume
|
||||
formulation, meaning the computed quantity is in units of
|
||||
pressure*volume. It would need to be divided by a per-atom volume to
|
||||
have units of stress (pressure), but an individual atom's volume is
|
||||
not well defined or easy to compute in a deformed solid or a liquid.
|
||||
See the "compute voronoi/atom"_compute_voronoi_atom.html command for
|
||||
one possible way to estimate a per-atom volume.
|
||||
|
||||
Thus, if the diagonal components of the per-atom stress tensor are
|
||||
summed for all atoms in the system and the sum is divided by dV, where
|
||||
d = dimension and V is the volume of the system, the result should be
|
||||
|
|
@ -95,7 +116,7 @@ d = dimension and V is the volume of the system, the result should be
|
|||
These lines in an input script for a 3d system should yield that
|
||||
result. I.e. the last 2 columns of thermo output will be the same:
|
||||
|
||||
compute peratom all stress/atom
|
||||
compute peratom all stress/atom NULL
|
||||
compute p all reduce sum c_peratom\[1\] c_peratom\[2\] c_peratom\[3\]
|
||||
variable press equal -(c_p\[1\]+c_p\[2\]+c_p\[3\])/(3*vol)
|
||||
thermo_style custom step temp etotal press v_press :pre
|
||||
|
|
|
|||
|
|
@ -110,111 +110,27 @@ for
|
|||
</PRE>
|
||||
<HR>
|
||||
|
||||
<P>Here is an alphabetic list of pair styles defined in LAMMPS. Click on
|
||||
the style to display the formula it computes, arguments specified in
|
||||
the pair_style command, and coefficients specified by the associated
|
||||
<A HREF = "pair_coeff.html">pair_coeff</A> command.
|
||||
</P>
|
||||
<P>Note that there are also additional pair styles submitted by users
|
||||
which are included in the LAMMPS distribution. The list of these with
|
||||
links to the individual styles are given in the pair section of <A HREF = "Section_commands.html#cmd_5">this
|
||||
<P>The alphabetic list of pair styles defined in LAMMPS is given on the
|
||||
<A HREF = "pair_style.html">pair_style</A> doc page. They are also given in more
|
||||
compact form in the pair section of <A HREF = "Section_commands.html#cmd_5">this
|
||||
page</A>.
|
||||
</P>
|
||||
<P>There are also additional accelerated pair styles included in the
|
||||
LAMMPS distribution for faster performance on CPUs and GPUs. The list
|
||||
of these with links to the individual styles are given in the pair
|
||||
<P>Click on the style to display the formula it computes, arguments
|
||||
specified in the pair_style command, and coefficients specified by the
|
||||
associated <A HREF = "pair_coeff.html">pair_coeff</A> command.
|
||||
</P>
|
||||
<P>Note that there are also additional pair styles (not listed on the
|
||||
<A HREF = "pair_style.html">pair_style</A> doc page) submitted by users which are
|
||||
included in the LAMMPS distribution. The list of these with links to
|
||||
the individual styles are given in the pair section of <A HREF = "Section_commands.html#cmd_5">this
|
||||
page</A>.
|
||||
</P>
|
||||
<P>There are also additional accelerated pair styles (not listed on the
|
||||
<A HREF = "pair_style.html">pair_style</A> doc page) included in the LAMMPS
|
||||
distribution for faster performance on CPUs and GPUs. The list of
|
||||
these with links to the individual styles are given in the pair
|
||||
section of <A HREF = "Section_commands.html#cmd_5">this page</A>.
|
||||
</P>
|
||||
<UL><LI><A HREF = "pair_hybrid.html">pair_style hybrid</A> - multiple styles of pairwise interactions
|
||||
<LI><A HREF = "pair_hybrid.html">pair_style hybrid/overlay</A> - multiple styles of superposed pairwise interactions
|
||||
</UL>
|
||||
<UL><LI><A HREF = "pair_adp.html">pair_style adp</A> - angular dependent potential (ADP) of Mishin
|
||||
<LI><A HREF = "pair_airebo.html">pair_style airebo</A> - AIREBO potential of Stuart
|
||||
<LI><A HREF = "pair_beck.html">pair_style beck</A> - Beck potential
|
||||
<LI><A HREF = "pair_body.html">pair_style body</A> - interactions between body particles
|
||||
<LI><A HREF = "pair_bop.html">pair_style bop</A> - BOP potential of Pettifor
|
||||
<LI><A HREF = "pair_born.html">pair_style born</A> - Born-Mayer-Huggins potential
|
||||
<LI><A HREF = "pair_born.html">pair_style born/coul/long</A> - Born-Mayer-Huggins with long-range Coulombics
|
||||
<LI><A HREF = "pair_born.html">pair_style born/coul/msm</A> - Born-Mayer-Huggins with long-range MSM Coulombics
|
||||
<LI><A HREF = "pair_born.html">pair_style born/coul/wolf</A> - Born-Mayer-Huggins with Coulombics via Wolf potential
|
||||
<LI><A HREF = "pair_brownian.html">pair_style brownian</A> - Brownian potential for Fast Lubrication Dynamics
|
||||
<LI><A HREF = "pair_brownian.html">pair_style brownian/poly</A> - Brownian potential for Fast Lubrication Dynamics with polydispersity
|
||||
<LI><A HREF = "pair_buck.html">pair_style buck</A> - Buckingham potential
|
||||
<LI><A HREF = "pair_buck.html">pair_style buck/coul/cut</A> - Buckingham with cutoff Coulomb
|
||||
<LI><A HREF = "pair_buck.html">pair_style buck/coul/long</A> - Buckingham with long-range Coulombics
|
||||
<LI><A HREF = "pair_buck.html">pair_style buck/coul/msm</A> - Buckingham long-range MSM Coulombics
|
||||
<LI><A HREF = "pair_buck.html">pair_style buck/long/coul/long</A> - long-range Buckingham with long-range Coulombics
|
||||
<LI><A HREF = "pair_colloid.html">pair_style colloid</A> - integrated colloidal potential
|
||||
<LI><A HREF = "pair_comb.html">pair_style comb</A> - charge-optimized many-body (COMB) potential
|
||||
<LI><A HREF = "pair_coul.html">pair_style coul/cut</A> - cutoff Coulombic potential
|
||||
<LI><A HREF = "pair_coul.html">pair_style coul/debye</A> - cutoff Coulombic potential with Debye screening
|
||||
<LI><A HREF = "pair_coul.html">pair_style coul/dsf</A> - Coulombics via damped shifted forces
|
||||
<LI><A HREF = "pair_coul.html">pair_style coul/long</A> - long-range Coulombic potential
|
||||
<LI><A HREF = "pair_coul.html">pair_style coul/msm</A> - long-range MSM Coulombics
|
||||
<LI><A HREF = "pair_coul.html">pair_style coul/wolf</A> - Coulombics via Wolf potential
|
||||
<LI><A HREF = "pair_dipole.html">pair_style dipole/cut</A> - point dipoles with cutoff
|
||||
<LI><A HREF = "pair_dpd.html">pair_style dpd</A> - dissipative particle dynamics (DPD)
|
||||
<LI><A HREF = "pair_dpd.html">pair_style dpd/tstat</A> - DPD thermostatting
|
||||
<LI><A HREF = "pair_dsmc.html">pair_style dsmc</A> - Direct Simulation Monte Carlo (DSMC)
|
||||
<LI><A HREF = "pair_eam.html">pair_style eam</A> - embedded atom method (EAM)
|
||||
<LI><A HREF = "pair_eam.html">pair_style eam/alloy</A> - alloy EAM
|
||||
<LI><A HREF = "pair_eam.html">pair_style eam/fs</A> - Finnis-Sinclair EAM
|
||||
<LI><A HREF = "pair_eim.html">pair_style eim</A> - embedded ion method (EIM)
|
||||
<LI><A HREF = "pair_gauss.html">pair_style gauss</A> - Gaussian potential
|
||||
<LI><A HREF = "pair_gayberne.html">pair_style gayberne</A> - Gay-Berne ellipsoidal potential
|
||||
<LI><A HREF = "pair_gran.html">pair_style gran/hertz/history</A> - granular potential with Hertzian interactions
|
||||
<LI><A HREF = "pair_gran.html">pair_style gran/hooke</A> - granular potential with history effects
|
||||
<LI><A HREF = "pair_gran.html">pair_style gran/hooke/history</A> - granular potential without history effects
|
||||
<LI><A HREF = "pair_hbond_dreiding.html">pair_style hbond/dreiding/lj</A> - DREIDING hydrogen bonding LJ potential
|
||||
<LI><A HREF = "pair_hbond_dreiding.html">pair_style hbond/dreiding/morse</A> - DREIDING hydrogen bonding Morse potential
|
||||
<LI><A HREF = "pair_kim.html">pair_style kim</A> - interface to potentials provided by KIM project
|
||||
<LI><A HREF = "pair_lcbop.html">pair_style lcbop</A> - long-range bond-order potential (LCBOP)
|
||||
<LI><A HREF = "pair_line_lj.html">pair_style line/lj</A> - LJ potential between line segments
|
||||
<LI><A HREF = "pair_charmm.html">pair_style lj/charmm/coul/charmm</A> - CHARMM potential with cutoff Coulomb
|
||||
<LI><A HREF = "pair_charmm.html">pair_style lj/charmm/coul/charmm/implicit</A> - CHARMM for implicit solvent
|
||||
<LI><A HREF = "pair_charmm.html">pair_style lj/charmm/coul/long</A> - CHARMM with long-range Coulomb
|
||||
<LI><A HREF = "pair_charmm.html">pair_style lj/charmm/coul/msm</A> - CHARMM with long-range MSM Coulombics
|
||||
<LI><A HREF = "pair_class2.html">pair_style lj/class2</A> - COMPASS (class 2) force field with no Coulomb
|
||||
<LI><A HREF = "pair_class2.html">pair_style lj/class2/coul/cut</A> - COMPASS with cutoff Coulomb
|
||||
<LI><A HREF = "pair_class2.html">pair_style lj/class2/coul/long</A> - COMPASS with long-range Coulomb
|
||||
<LI><A HREF = "pair_lj.html">pair_style lj/cut</A> - cutoff Lennard-Jones potential with no Coulomb
|
||||
<LI><A HREF = "pair_lj.html">pair_style lj/cut/coul/cut</A> - LJ with cutoff Coulomb
|
||||
<LI><A HREF = "pair_lj.html">pair_style lj/cut/coul/debye</A> - LJ with Debye screening added to Coulomb
|
||||
<LI><A HREF = "pair_lj.html">pair_style lj/cut/coul/dsf</A> - LJ with Coulombics via damped shifted forces
|
||||
<LI><A HREF = "pair_lj.html">pair_style lj/cut/coul/long</A> - LJ with long-range Coulombics
|
||||
<LI><A HREF = "pair_lj.html">pair_style lj/cut/coul/msm</A> - LJ with long-range MSM Coulombics
|
||||
<LI><A HREF = "pair_lj.html">pair_style lj/cut/tip4p/cut</A> - LJ with cutoff Coulomb for TIP4P water
|
||||
<LI><A HREF = "pair_lj.html">pair_style lj/cut/tip4p/long</A> - LJ with long-range Coulomb for TIP4P water
|
||||
<LI><A HREF = "pair_lj_expand.html">pair_style lj/expand</A> - Lennard-Jones for variable size particles
|
||||
<LI><A HREF = "pair_gromacs.html">pair_style lj/gromacs</A> - GROMACS-style Lennard-Jones potential
|
||||
<LI><A HREF = "pair_gromacs.html">pair_style lj/gromacs/coul/gromacs</A> - GROMACS-style LJ and Coulombic potential
|
||||
<LI><A HREF = "pair_lj_long.html">pair_style lj/long/coul/long</A> - long-range LJ and long-range Coulombics
|
||||
<LI><A HREF = "pair_lj_long.html">pair_style lj/long/tip4p/long</A> - long-range LJ and long-range Coulomb for TIP4P water
|
||||
<LI><A HREF = "pair_lj_smooth.html">pair_style lj/smooth</A> - smoothed Lennard-Jones potential
|
||||
<LI><A HREF = "pair_lj_smooth_linear.html">pair_style lj/smooth/linear</A> - linear smoothed Lennard-Jones potential
|
||||
<LI><A HREF = "pair_lj96.html">pair_style lj96/cut</A> - Lennard-Jones 9/6 potential
|
||||
<LI><A HREF = "pair_lubricate.html">pair_style lubricate</A> - hydrodynamic lubrication forces
|
||||
<LI><A HREF = "pair_lubricate.html">pair_style lubricate/poly</A> - hydrodynamic lubrication forces with polydispersity
|
||||
<LI><A HREF = "pair_lubricateU.html">pair_style lubricateU</A> - hydrodynamic lubrication forces for Fast Lubrication Dynamics
|
||||
<LI><A HREF = "pair_lubricateU.html">pair_style lubricateU/poly</A> - hydrodynamic lubrication forces for Fast Lubrication with polydispersity
|
||||
<LI><A HREF = "pair_meam.html">pair_style meam</A> - modified embedded atom method (MEAM)
|
||||
<LI><A HREF = "pair_mie.html">pair_style mie/cut</A> - Mie potential
|
||||
<LI><A HREF = "pair_morse.html">pair_style morse</A> - Morse potential
|
||||
<LI><A HREF = "pair_peri.html">pair_style peri/lps</A> - peridynamic LPS potential
|
||||
<LI><A HREF = "pair_peri.html">pair_style peri/pmb</A> - peridynamic PMB potential
|
||||
<LI><A HREF = "pair_reax.html">pair_style reax</A> - ReaxFF potential
|
||||
<LI><A HREF = "pair_airebo.html">pair_style rebo</A> - 2nd generation REBO potential of Brenner
|
||||
<LI><A HREF = "pair_resquared.html">pair_style resquared</A> - Everaers RE-Squared ellipsoidal potential
|
||||
<LI><A HREF = "pair_soft.html">pair_style soft</A> - Soft (cosine) potential
|
||||
<LI><A HREF = "pair_sw.html">pair_style sw</A> - Stillinger-Weber 3-body potential
|
||||
<LI><A HREF = "pair_table.html">pair_style table</A> - tabulated pair potential
|
||||
<LI><A HREF = "pair_tersoff.html">pair_style tersoff</A> - Tersoff 3-body potential
|
||||
<LI><A HREF = "pair_tersoff_zbl.html">pair_style tersoff/zbl</A> - Tersoff/ZBL 3-body potential
|
||||
<LI><A HREF = "pair_tri_lj.html">pair_style tri/lj</A> - LJ potential between triangles
|
||||
<LI><A HREF = "pair_yukawa.html">pair_style yukawa</A> - Yukawa potential
|
||||
<LI><A HREF = "pair_yukawa_colloid.html">pair_style yukawa/colloid</A> - screened Yukawa potential for finite-size particles
|
||||
<LI><A HREF = "pair_zbl.html">pair_style zbl</A> - Ziegler-Biersack-Littmark potential
|
||||
</UL>
|
||||
<HR>
|
||||
|
||||
<P><B>Restrictions:</B>
|
||||
|
|
|
|||
|
|
@ -107,111 +107,27 @@ Windows:
|
|||
|
||||
:line
|
||||
|
||||
Here is an alphabetic list of pair styles defined in LAMMPS. Click on
|
||||
the style to display the formula it computes, arguments specified in
|
||||
the pair_style command, and coefficients specified by the associated
|
||||
"pair_coeff"_pair_coeff.html command.
|
||||
|
||||
Note that there are also additional pair styles submitted by users
|
||||
which are included in the LAMMPS distribution. The list of these with
|
||||
links to the individual styles are given in the pair section of "this
|
||||
The alphabetic list of pair styles defined in LAMMPS is given on the
|
||||
"pair_style"_pair_style.html doc page. They are also given in more
|
||||
compact form in the pair section of "this
|
||||
page"_Section_commands.html#cmd_5.
|
||||
|
||||
There are also additional accelerated pair styles included in the
|
||||
LAMMPS distribution for faster performance on CPUs and GPUs. The list
|
||||
of these with links to the individual styles are given in the pair
|
||||
Click on the style to display the formula it computes, arguments
|
||||
specified in the pair_style command, and coefficients specified by the
|
||||
associated "pair_coeff"_pair_coeff.html command.
|
||||
|
||||
Note that there are also additional pair styles (not listed on the
|
||||
"pair_style"_pair_style.html doc page) submitted by users which are
|
||||
included in the LAMMPS distribution. The list of these with links to
|
||||
the individual styles are given in the pair section of "this
|
||||
page"_Section_commands.html#cmd_5.
|
||||
|
||||
There are also additional accelerated pair styles (not listed on the
|
||||
"pair_style"_pair_style.html doc page) included in the LAMMPS
|
||||
distribution for faster performance on CPUs and GPUs. The list of
|
||||
these with links to the individual styles are given in the pair
|
||||
section of "this page"_Section_commands.html#cmd_5.
|
||||
|
||||
"pair_style hybrid"_pair_hybrid.html - multiple styles of pairwise interactions
|
||||
"pair_style hybrid/overlay"_pair_hybrid.html - multiple styles of superposed pairwise interactions :ul
|
||||
|
||||
"pair_style adp"_pair_adp.html - angular dependent potential (ADP) of Mishin
|
||||
"pair_style airebo"_pair_airebo.html - AIREBO potential of Stuart
|
||||
"pair_style beck"_pair_beck.html - Beck potential
|
||||
"pair_style body"_pair_body.html - interactions between body particles
|
||||
"pair_style bop"_pair_bop.html - BOP potential of Pettifor
|
||||
"pair_style born"_pair_born.html - Born-Mayer-Huggins potential
|
||||
"pair_style born/coul/long"_pair_born.html - Born-Mayer-Huggins with long-range Coulombics
|
||||
"pair_style born/coul/msm"_pair_born.html - Born-Mayer-Huggins with long-range MSM Coulombics
|
||||
"pair_style born/coul/wolf"_pair_born.html - Born-Mayer-Huggins with Coulombics via Wolf potential
|
||||
"pair_style brownian"_pair_brownian.html - Brownian potential for Fast Lubrication Dynamics
|
||||
"pair_style brownian/poly"_pair_brownian.html - Brownian potential for Fast Lubrication Dynamics with polydispersity
|
||||
"pair_style buck"_pair_buck.html - Buckingham potential
|
||||
"pair_style buck/coul/cut"_pair_buck.html - Buckingham with cutoff Coulomb
|
||||
"pair_style buck/coul/long"_pair_buck.html - Buckingham with long-range Coulombics
|
||||
"pair_style buck/coul/msm"_pair_buck.html - Buckingham long-range MSM Coulombics
|
||||
"pair_style buck/long/coul/long"_pair_buck.html - long-range Buckingham with long-range Coulombics
|
||||
"pair_style colloid"_pair_colloid.html - integrated colloidal potential
|
||||
"pair_style comb"_pair_comb.html - charge-optimized many-body (COMB) potential
|
||||
"pair_style coul/cut"_pair_coul.html - cutoff Coulombic potential
|
||||
"pair_style coul/debye"_pair_coul.html - cutoff Coulombic potential with Debye screening
|
||||
"pair_style coul/dsf"_pair_coul.html - Coulombics via damped shifted forces
|
||||
"pair_style coul/long"_pair_coul.html - long-range Coulombic potential
|
||||
"pair_style coul/msm"_pair_coul.html - long-range MSM Coulombics
|
||||
"pair_style coul/wolf"_pair_coul.html - Coulombics via Wolf potential
|
||||
"pair_style dipole/cut"_pair_dipole.html - point dipoles with cutoff
|
||||
"pair_style dpd"_pair_dpd.html - dissipative particle dynamics (DPD)
|
||||
"pair_style dpd/tstat"_pair_dpd.html - DPD thermostatting
|
||||
"pair_style dsmc"_pair_dsmc.html - Direct Simulation Monte Carlo (DSMC)
|
||||
"pair_style eam"_pair_eam.html - embedded atom method (EAM)
|
||||
"pair_style eam/alloy"_pair_eam.html - alloy EAM
|
||||
"pair_style eam/fs"_pair_eam.html - Finnis-Sinclair EAM
|
||||
"pair_style eim"_pair_eim.html - embedded ion method (EIM)
|
||||
"pair_style gauss"_pair_gauss.html - Gaussian potential
|
||||
"pair_style gayberne"_pair_gayberne.html - Gay-Berne ellipsoidal potential
|
||||
"pair_style gran/hertz/history"_pair_gran.html - granular potential with Hertzian interactions
|
||||
"pair_style gran/hooke"_pair_gran.html - granular potential with history effects
|
||||
"pair_style gran/hooke/history"_pair_gran.html - granular potential without history effects
|
||||
"pair_style hbond/dreiding/lj"_pair_hbond_dreiding.html - DREIDING hydrogen bonding LJ potential
|
||||
"pair_style hbond/dreiding/morse"_pair_hbond_dreiding.html - DREIDING hydrogen bonding Morse potential
|
||||
"pair_style kim"_pair_kim.html - interface to potentials provided by KIM project
|
||||
"pair_style lcbop"_pair_lcbop.html - long-range bond-order potential (LCBOP)
|
||||
"pair_style line/lj"_pair_line_lj.html - LJ potential between line segments
|
||||
"pair_style lj/charmm/coul/charmm"_pair_charmm.html - CHARMM potential with cutoff Coulomb
|
||||
"pair_style lj/charmm/coul/charmm/implicit"_pair_charmm.html - CHARMM for implicit solvent
|
||||
"pair_style lj/charmm/coul/long"_pair_charmm.html - CHARMM with long-range Coulomb
|
||||
"pair_style lj/charmm/coul/msm"_pair_charmm.html - CHARMM with long-range MSM Coulombics
|
||||
"pair_style lj/class2"_pair_class2.html - COMPASS (class 2) force field with no Coulomb
|
||||
"pair_style lj/class2/coul/cut"_pair_class2.html - COMPASS with cutoff Coulomb
|
||||
"pair_style lj/class2/coul/long"_pair_class2.html - COMPASS with long-range Coulomb
|
||||
"pair_style lj/cut"_pair_lj.html - cutoff Lennard-Jones potential with no Coulomb
|
||||
"pair_style lj/cut/coul/cut"_pair_lj.html - LJ with cutoff Coulomb
|
||||
"pair_style lj/cut/coul/debye"_pair_lj.html - LJ with Debye screening added to Coulomb
|
||||
"pair_style lj/cut/coul/dsf"_pair_lj.html - LJ with Coulombics via damped shifted forces
|
||||
"pair_style lj/cut/coul/long"_pair_lj.html - LJ with long-range Coulombics
|
||||
"pair_style lj/cut/coul/msm"_pair_lj.html - LJ with long-range MSM Coulombics
|
||||
"pair_style lj/cut/tip4p/cut"_pair_lj.html - LJ with cutoff Coulomb for TIP4P water
|
||||
"pair_style lj/cut/tip4p/long"_pair_lj.html - LJ with long-range Coulomb for TIP4P water
|
||||
"pair_style lj/expand"_pair_lj_expand.html - Lennard-Jones for variable size particles
|
||||
"pair_style lj/gromacs"_pair_gromacs.html - GROMACS-style Lennard-Jones potential
|
||||
"pair_style lj/gromacs/coul/gromacs"_pair_gromacs.html - GROMACS-style LJ and Coulombic potential
|
||||
"pair_style lj/long/coul/long"_pair_lj_long.html - long-range LJ and long-range Coulombics
|
||||
"pair_style lj/long/tip4p/long"_pair_lj_long.html - long-range LJ and long-range Coulomb for TIP4P water
|
||||
"pair_style lj/smooth"_pair_lj_smooth.html - smoothed Lennard-Jones potential
|
||||
"pair_style lj/smooth/linear"_pair_lj_smooth_linear.html - linear smoothed Lennard-Jones potential
|
||||
"pair_style lj96/cut"_pair_lj96.html - Lennard-Jones 9/6 potential
|
||||
"pair_style lubricate"_pair_lubricate.html - hydrodynamic lubrication forces
|
||||
"pair_style lubricate/poly"_pair_lubricate.html - hydrodynamic lubrication forces with polydispersity
|
||||
"pair_style lubricateU"_pair_lubricateU.html - hydrodynamic lubrication forces for Fast Lubrication Dynamics
|
||||
"pair_style lubricateU/poly"_pair_lubricateU.html - hydrodynamic lubrication forces for Fast Lubrication with polydispersity
|
||||
"pair_style meam"_pair_meam.html - modified embedded atom method (MEAM)
|
||||
"pair_style mie/cut"_pair_mie.html - Mie potential
|
||||
"pair_style morse"_pair_morse.html - Morse potential
|
||||
"pair_style peri/lps"_pair_peri.html - peridynamic LPS potential
|
||||
"pair_style peri/pmb"_pair_peri.html - peridynamic PMB potential
|
||||
"pair_style reax"_pair_reax.html - ReaxFF potential
|
||||
"pair_style rebo"_pair_airebo.html - 2nd generation REBO potential of Brenner
|
||||
"pair_style resquared"_pair_resquared.html - Everaers RE-Squared ellipsoidal potential
|
||||
"pair_style soft"_pair_soft.html - Soft (cosine) potential
|
||||
"pair_style sw"_pair_sw.html - Stillinger-Weber 3-body potential
|
||||
"pair_style table"_pair_table.html - tabulated pair potential
|
||||
"pair_style tersoff"_pair_tersoff.html - Tersoff 3-body potential
|
||||
"pair_style tersoff/zbl"_pair_tersoff_zbl.html - Tersoff/ZBL 3-body potential
|
||||
"pair_style tri/lj"_pair_tri_lj.html - LJ potential between triangles
|
||||
"pair_style yukawa"_pair_yukawa.html - Yukawa potential
|
||||
"pair_style yukawa/colloid"_pair_yukawa_colloid.html - screened Yukawa potential for finite-size particles
|
||||
"pair_style zbl"_pair_zbl.html - Ziegler-Biersack-Littmark potential :ul
|
||||
|
||||
:line
|
||||
|
||||
[Restrictions:]
|
||||
|
|
|
|||
|
|
@ -86,11 +86,11 @@ multiple times, due to the manner in which they were coded in Fortran.
|
|||
<P>In the pair_coeff commands, the name of a pair style must be added
|
||||
after the I,J type specification, with the remaining coefficients
|
||||
being those appropriate to that style. If the pair style is used
|
||||
multiple times in the pair_style command with, then an additional
|
||||
numeric argument must also be included which is the number from 1 to M
|
||||
where M is the number of times the sub-style was listed in the pair
|
||||
style command. The extra number indicates which instance of the
|
||||
sub-style these coefficients apply to.
|
||||
multiple times in the pair_style command, then an additional numeric
|
||||
argument must also be specified which is a number from 1 to M where M
|
||||
is the number of times the sub-style was listed in the pair style
|
||||
command. The extra number indicates which instance of the sub-style
|
||||
these coefficients apply to.
|
||||
</P>
|
||||
<P>For example, consider a simulation with 3 atom types: types 1 and 2
|
||||
are Ni atoms, type 3 are LJ atoms with charges. The following
|
||||
|
|
|
|||
|
|
@ -80,11 +80,11 @@ multiple times, due to the manner in which they were coded in Fortran.
|
|||
In the pair_coeff commands, the name of a pair style must be added
|
||||
after the I,J type specification, with the remaining coefficients
|
||||
being those appropriate to that style. If the pair style is used
|
||||
multiple times in the pair_style command with, then an additional
|
||||
numeric argument must also be included which is the number from 1 to M
|
||||
where M is the number of times the sub-style was listed in the pair
|
||||
style command. The extra number indicates which instance of the
|
||||
sub-style these coefficients apply to.
|
||||
multiple times in the pair_style command, then an additional numeric
|
||||
argument must also be specified which is a number from 1 to M where M
|
||||
is the number of times the sub-style was listed in the pair style
|
||||
command. The extra number indicates which instance of the sub-style
|
||||
these coefficients apply to.
|
||||
|
||||
For example, consider a simulation with 3 atom types: types 1 and 2
|
||||
are Ni atoms, type 3 are LJ atoms with charges. The following
|
||||
|
|
|
|||
|
|
@ -13,13 +13,16 @@
|
|||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>pair_modify keyword value ...
|
||||
<PRE>pair_modify keyword values ...
|
||||
</PRE>
|
||||
<UL><LI>one or more keyword/value pairs may be listed
|
||||
|
||||
<LI>keyword = <I>shift</I> or <I>mix</I> or <I>table</I> or <I>table/disp</I> or <I>tabinner</I> or <I>tabinner/disp</I> or <I>tail</I> or <I>compute</I>
|
||||
<LI>keyword = <I>pair</I> or <I>shift</I> or <I>mix</I> or <I>table</I> or <I>table/disp</I> or <I>tabinner</I> or <I>tabinner/disp</I> or <I>tail</I> or <I>compute</I>
|
||||
|
||||
<PRE> <I>mix</I> value = <I>geometric</I> or <I>arithmetic</I> or <I>sixthpower</I>
|
||||
<PRE> <I>pair</I> values = sub-style N
|
||||
sub-style = sub-style of <A HREF = "pair_hybrid.html">pair hybrid</A>
|
||||
N = which instance of sub-style (only if sub-style is used multiple times)
|
||||
<I>mix</I> value = <I>geometric</I> or <I>arithmetic</I> or <I>sixthpower</I>
|
||||
<I>shift</I> value = <I>yes</I> or <I>no</I>
|
||||
<I>table</I> value = N
|
||||
2^N = # of values in table
|
||||
|
|
@ -45,6 +48,20 @@ pair_modify table 12
|
|||
<P>Modify the parameters of the currently defined pair style. Not all
|
||||
parameters are relevant to all pair styles.
|
||||
</P>
|
||||
<P>If used, the <I>pair</I> keyword must appear first in the list of keywords.
|
||||
It can only be used with the <A HREF = "pair_hybrid.html">hybrid and
|
||||
hybrid/overlay</A> pair styles. It means that the
|
||||
following parameters will only be modified for the specified
|
||||
sub-style, which must be a sub-style defined by the <A HREF = "pair_hybrid.html">pair_style
|
||||
hybrid</A> command. If the sub-style is defined
|
||||
multiple times, then an additional numeric argument <I>N</I> must also be
|
||||
specified which is a number from 1 to M where M is the number of times
|
||||
the sub-style was listed in the <A HREF = "pair_hybrid.html">pair_style hybrid</A>
|
||||
command. The extra number indicates which instance of the sub-style
|
||||
these modifications apply to. Note that if the <I>pair</I> keyword is not
|
||||
used, and the pair style is <I>hybrid</I> or <I>hybrid/overlay</I>, the
|
||||
pair_modify keywords will be applied to all sub-styles.
|
||||
</P>
|
||||
<P>The <I>mix</I> keyword affects pair coefficients for interactions between
|
||||
atoms of type I and J, when I != J and the coefficients are not
|
||||
explicitly set in the input script. Note that coefficients for I = J
|
||||
|
|
@ -155,11 +172,18 @@ those interactions.
|
|||
<P>The <I>compute</I> keyword allows pairwise computations to be turned off,
|
||||
even though a <A HREF = "pair_style.html">pair_style</A> is defined. This is not
|
||||
useful for running a real simulation, but can be useful for debugging
|
||||
purposes or for computing only partial forces that do not include the
|
||||
pairwise contribution. You can also do this by simply not defining a
|
||||
<A HREF = "pair_style.html">pair_style</A>, but a Kspace-compatible pair_style is
|
||||
required if you also want to define a
|
||||
<A HREF = "kspace_style.html">kspace_style</A>. This keyword gives you that option.
|
||||
purposes or for performing a <A HREF = "rerun.html">rerun</A> simulation, when you
|
||||
only wish to compute partial forces that do not include the pairwise
|
||||
contribution.
|
||||
</P>
|
||||
<P>Two examples are as follows. First, this option allows you to perform
|
||||
a simulation with <A HREF = "pair_hybrid.html">pair_style hybrid</A> with only a
|
||||
subset of the hybrid sub-styles enabled. Second, this option allows
|
||||
you to perform a simulation with only long-range interactions but no
|
||||
short-range pairwise interactions. Doing this by simply not defining
|
||||
a pair style will not work, because the
|
||||
<A HREF = "kspace_style.html">kspace_style</A> command requires a Kspace-compatible
|
||||
pair style be defined.
|
||||
</P>
|
||||
<P><B>Restrictions:</B> none
|
||||
</P>
|
||||
|
|
|
|||
|
|
@ -10,10 +10,13 @@ pair_modify command :h3
|
|||
|
||||
[Syntax:]
|
||||
|
||||
pair_modify keyword value ... :pre
|
||||
pair_modify keyword values ... :pre
|
||||
|
||||
one or more keyword/value pairs may be listed :ulb,l
|
||||
keyword = {shift} or {mix} or {table} or {table/disp} or {tabinner} or {tabinner/disp} or {tail} or {compute} :l
|
||||
keyword = {pair} or {shift} or {mix} or {table} or {table/disp} or {tabinner} or {tabinner/disp} or {tail} or {compute} :l
|
||||
{pair} values = sub-style N
|
||||
sub-style = sub-style of "pair hybrid"_pair_hybrid.html
|
||||
N = which instance of sub-style (only if sub-style is used multiple times)
|
||||
{mix} value = {geometric} or {arithmetic} or {sixthpower}
|
||||
{shift} value = {yes} or {no}
|
||||
{table} value = N
|
||||
|
|
@ -39,6 +42,20 @@ pair_modify table 12 :pre
|
|||
Modify the parameters of the currently defined pair style. Not all
|
||||
parameters are relevant to all pair styles.
|
||||
|
||||
If used, the {pair} keyword must appear first in the list of keywords.
|
||||
It can only be used with the "hybrid and
|
||||
hybrid/overlay"_pair_hybrid.html pair styles. It means that the
|
||||
following parameters will only be modified for the specified
|
||||
sub-style, which must be a sub-style defined by the "pair_style
|
||||
hybrid"_pair_hybrid.html command. If the sub-style is defined
|
||||
multiple times, then an additional numeric argument {N} must also be
|
||||
specified which is a number from 1 to M where M is the number of times
|
||||
the sub-style was listed in the "pair_style hybrid"_pair_hybrid.html
|
||||
command. The extra number indicates which instance of the sub-style
|
||||
these modifications apply to. Note that if the {pair} keyword is not
|
||||
used, and the pair style is {hybrid} or {hybrid/overlay}, the
|
||||
pair_modify keywords will be applied to all sub-styles.
|
||||
|
||||
The {mix} keyword affects pair coefficients for interactions between
|
||||
atoms of type I and J, when I != J and the coefficients are not
|
||||
explicitly set in the input script. Note that coefficients for I = J
|
||||
|
|
@ -149,11 +166,18 @@ those interactions. :l,ule
|
|||
The {compute} keyword allows pairwise computations to be turned off,
|
||||
even though a "pair_style"_pair_style.html is defined. This is not
|
||||
useful for running a real simulation, but can be useful for debugging
|
||||
purposes or for computing only partial forces that do not include the
|
||||
pairwise contribution. You can also do this by simply not defining a
|
||||
"pair_style"_pair_style.html, but a Kspace-compatible pair_style is
|
||||
required if you also want to define a
|
||||
"kspace_style"_kspace_style.html. This keyword gives you that option.
|
||||
purposes or for performing a "rerun"_rerun.html simulation, when you
|
||||
only wish to compute partial forces that do not include the pairwise
|
||||
contribution.
|
||||
|
||||
Two examples are as follows. First, this option allows you to perform
|
||||
a simulation with "pair_style hybrid"_pair_hybrid.html with only a
|
||||
subset of the hybrid sub-styles enabled. Second, this option allows
|
||||
you to perform a simulation with only long-range interactions but no
|
||||
short-range pairwise interactions. Doing this by simply not defining
|
||||
a pair style will not work, because the
|
||||
"kspace_style"_kspace_style.html command requires a Kspace-compatible
|
||||
pair style be defined.
|
||||
|
||||
[Restrictions:] none
|
||||
|
||||
|
|
|
|||
|
|
@ -80,21 +80,24 @@ previously specified pair_coeff values.
|
|||
</P>
|
||||
<HR>
|
||||
|
||||
<P>Here is an alphabetic list of pair styles defined in LAMMPS. Click on
|
||||
the style to display the formula it computes, arguments specified in
|
||||
the pair_style command, and coefficients specified by the associated
|
||||
<A HREF = "pair_coeff.html">pair_coeff</A> command.
|
||||
</P>
|
||||
<P>Note that there are also additional pair styles submitted by users
|
||||
which are included in the LAMMPS distribution. The list of these with
|
||||
links to the individual styles are given in the pair section of <A HREF = "Section_commands.html#cmd_5">this
|
||||
<P>Here is an alphabetic list of pair styles defined in LAMMPS. They are
|
||||
also given in more compact form in the pair section of <A HREF = "Section_commands.html#cmd_5">this
|
||||
page</A>.
|
||||
</P>
|
||||
<P>There are also additional accelerated pair styles included in the
|
||||
LAMMPS distribution for faster performance on CPUs and GPUs. The list
|
||||
of these with links to the individual styles are given in the pair
|
||||
<P>Click on the style to display the formula it computes, arguments
|
||||
specified in the pair_style command, and coefficients specified by the
|
||||
associated <A HREF = "pair_coeff.html">pair_coeff</A> command.
|
||||
</P>
|
||||
<P>There are also additional pair styles (not listed here) submitted by
|
||||
users which are included in the LAMMPS distribution. The list of
|
||||
these with links to the individual styles are given in the pair
|
||||
section of <A HREF = "Section_commands.html#cmd_5">this page</A>.
|
||||
</P>
|
||||
<P>There are also additional accelerated pair styles (not listed here)
|
||||
included in the LAMMPS distribution for faster performance on CPUs and
|
||||
GPUs. The list of these with links to the individual styles are given
|
||||
in the pair section of <A HREF = "Section_commands.html#cmd_5">this page</A>.
|
||||
</P>
|
||||
<UL><LI><A HREF = "pair_none.html">pair_style none</A> - turn off pairwise interactions
|
||||
<LI><A HREF = "pair_hybrid.html">pair_style hybrid</A> - multiple styles of pairwise interactions
|
||||
<LI><A HREF = "pair_hybrid.html">pair_style hybrid/overlay</A> - multiple styles of superposed pairwise interactions
|
||||
|
|
@ -117,13 +120,13 @@ section of <A HREF = "Section_commands.html#cmd_5">this page</A>.
|
|||
<LI><A HREF = "pair_buck.html">pair_style buck/long/coul/long</A> - long-range Buckingham with long-range Coulombics
|
||||
<LI><A HREF = "pair_colloid.html">pair_style colloid</A> - integrated colloidal potential
|
||||
<LI><A HREF = "pair_comb.html">pair_style comb</A> - charge-optimized many-body (COMB) potential
|
||||
<LI><A HREF = "pair_comb.html">pair_style comb3</A> - charge-optimized many-body (COMB3) potential
|
||||
<LI><A HREF = "pair_coul.html">pair_style coul/cut</A> - cutoff Coulombic potential
|
||||
<LI><A HREF = "pair_coul.html">pair_style coul/debye</A> - cutoff Coulombic potential with Debye screening
|
||||
<LI><A HREF = "pair_coul.html">pair_style coul/dsf</A> - Coulombics via damped shifted forces
|
||||
<LI><A HREF = "pair_coul.html">pair_style coul/long</A> - long-range Coulombic potential
|
||||
<LI><A HREF = "pair_coul.html">pair_style coul/msm</A> - long-range MSM Coulombics
|
||||
<LI><A HREF = "pair_coul.html">pair_style coul/wolf</A> - Coulombics via Wolf potential
|
||||
<LI><A HREF = "pair_dipole.html">pair_style dipole/cut</A> - point dipoles with cutoff
|
||||
<LI><A HREF = "pair_dpd.html">pair_style dpd</A> - dissipative particle dynamics (DPD)
|
||||
<LI><A HREF = "pair_dpd.html">pair_style dpd/tstat</A> - DPD thermostatting
|
||||
<LI><A HREF = "pair_dsmc.html">pair_style dsmc</A> - Direct Simulation Monte Carlo (DSMC)
|
||||
|
|
@ -154,12 +157,15 @@ section of <A HREF = "Section_commands.html#cmd_5">this page</A>.
|
|||
<LI><A HREF = "pair_lj.html">pair_style lj/cut/coul/dsf</A> - LJ with Coulombics via damped shifted forces
|
||||
<LI><A HREF = "pair_lj.html">pair_style lj/cut/coul/long</A> - LJ with long-range Coulombics
|
||||
<LI><A HREF = "pair_lj.html">pair_style lj/cut/coul/msm</A> - LJ with long-range MSM Coulombics
|
||||
<LI><A HREF = "pair_dipole.html">pair_style dipole/cut</A> - point dipoles with cutoff
|
||||
<LI><A HREF = "pair_dipole.html">pair_style dipole/long</A> - point dipoles with long-range Ewald
|
||||
<LI><A HREF = "pair_lj.html">pair_style lj/cut/tip4p/cut</A> - LJ with cutoff Coulomb for TIP4P water
|
||||
<LI><A HREF = "pair_lj.html">pair_style lj/cut/tip4p/long</A> - LJ with long-range Coulomb for TIP4P water
|
||||
<LI><A HREF = "pair_lj_expand.html">pair_style lj/expand</A> - Lennard-Jones for variable size particles
|
||||
<LI><A HREF = "pair_gromacs.html">pair_style lj/gromacs</A> - GROMACS-style Lennard-Jones potential
|
||||
<LI><A HREF = "pair_gromacs.html">pair_style lj/gromacs/coul/gromacs</A> - GROMACS-style LJ and Coulombic potential
|
||||
<LI><A HREF = "pair_lj_long.html">pair_style lj/long/coul/long</A> - long-range LJ and long-range Coulombics
|
||||
<LI><A HREF = "pair_dipole.html">pair_style lj/long/dipole/long</A> - long-range LJ and long-range point dipoles
|
||||
<LI><A HREF = "pair_lj_long.html">pair_style lj/long/tip4p/long</A> - long-range LJ and long-range Coulomb for TIP4P water
|
||||
<LI><A HREF = "pair_lj_smooth.html">pair_style lj/smooth</A> - smoothed Lennard-Jones potential
|
||||
<LI><A HREF = "pair_lj_smooth_linear.html">pair_style lj/smooth/linear</A> - linear smoothed Lennard-Jones potential
|
||||
|
|
@ -171,8 +177,14 @@ section of <A HREF = "Section_commands.html#cmd_5">this page</A>.
|
|||
<LI><A HREF = "pair_meam.html">pair_style meam</A> - modified embedded atom method (MEAM)
|
||||
<LI><A HREF = "pair_mie.html">pair_style mie/cut</A> - Mie potential
|
||||
<LI><A HREF = "pair_morse.html">pair_style morse</A> - Morse potential
|
||||
<LI><A HREF = "pair_nb3d_harmonic.html">pair_style nb3b/harmonic</A> - nonbonded 3-body harmonic potential
|
||||
<LI><A HREF = "pair_nm.html">pair_style nm/cut</A> - N-M potential
|
||||
<LI><A HREF = "pair_nm.html">pair_style nm/cut/coul/cut</A> - N-M potential with cutoff Coulomb
|
||||
<LI><A HREF = "pair_nm.html">pair_style nm/cut/coul/long</A> - N-M potential with long-range Coulombics
|
||||
<LI><A HREF = "pair_peri.html">pair_style peri/eps</A> - peridynamic EPS potential
|
||||
<LI><A HREF = "pair_peri.html">pair_style peri/lps</A> - peridynamic LPS potential
|
||||
<LI><A HREF = "pair_peri.html">pair_style peri/pmb</A> - peridynamic PMB potential
|
||||
<LI><A HREF = "pair_peri.html">pair_style peri/ves</A> - peridynamic VES potential
|
||||
<LI><A HREF = "pair_reax.html">pair_style reax</A> - ReaxFF potential
|
||||
<LI><A HREF = "pair_airebo.html">pair_style rebo</A> - 2nd generation REBO potential of Brenner
|
||||
<LI><A HREF = "pair_resquared.html">pair_style resquared</A> - Everaers RE-Squared ellipsoidal potential
|
||||
|
|
@ -180,7 +192,10 @@ section of <A HREF = "Section_commands.html#cmd_5">this page</A>.
|
|||
<LI><A HREF = "pair_sw.html">pair_style sw</A> - Stillinger-Weber 3-body potential
|
||||
<LI><A HREF = "pair_table.html">pair_style table</A> - tabulated pair potential
|
||||
<LI><A HREF = "pair_tersoff.html">pair_style tersoff</A> - Tersoff 3-body potential
|
||||
<LI><A HREF = "pair_tersoff_mod.html">pair_style tersoff/mod</A> - modified Tersoff 3-body potential
|
||||
<LI><A HREF = "pair_tersoff_zbl.html">pair_style tersoff/zbl</A> - Tersoff/ZBL 3-body potential
|
||||
<LI><A HREF = "pair_coul.html">pair_style tip4p/cut</A> - Coulomb for TIP4P water w/out LJ
|
||||
<LI><A HREF = "pair_coul.html">pair_style tip4p/long</A> - long-range Coulombics for TIP4P water w/out LJ
|
||||
<LI><A HREF = "pair_tri_lj.html">pair_style tri/lj</A> - LJ potential between triangles
|
||||
<LI><A HREF = "pair_yukawa.html">pair_style yukawa</A> - Yukawa potential
|
||||
<LI><A HREF = "pair_yukawa_colloid.html">pair_style yukawa/colloid</A> - screened Yukawa potential for finite-size particles
|
||||
|
|
|
|||
|
|
@ -77,21 +77,24 @@ previously specified pair_coeff values.
|
|||
|
||||
:line
|
||||
|
||||
Here is an alphabetic list of pair styles defined in LAMMPS. Click on
|
||||
the style to display the formula it computes, arguments specified in
|
||||
the pair_style command, and coefficients specified by the associated
|
||||
"pair_coeff"_pair_coeff.html command.
|
||||
|
||||
Note that there are also additional pair styles submitted by users
|
||||
which are included in the LAMMPS distribution. The list of these with
|
||||
links to the individual styles are given in the pair section of "this
|
||||
Here is an alphabetic list of pair styles defined in LAMMPS. They are
|
||||
also given in more compact form in the pair section of "this
|
||||
page"_Section_commands.html#cmd_5.
|
||||
|
||||
There are also additional accelerated pair styles included in the
|
||||
LAMMPS distribution for faster performance on CPUs and GPUs. The list
|
||||
of these with links to the individual styles are given in the pair
|
||||
Click on the style to display the formula it computes, arguments
|
||||
specified in the pair_style command, and coefficients specified by the
|
||||
associated "pair_coeff"_pair_coeff.html command.
|
||||
|
||||
There are also additional pair styles (not listed here) submitted by
|
||||
users which are included in the LAMMPS distribution. The list of
|
||||
these with links to the individual styles are given in the pair
|
||||
section of "this page"_Section_commands.html#cmd_5.
|
||||
|
||||
There are also additional accelerated pair styles (not listed here)
|
||||
included in the LAMMPS distribution for faster performance on CPUs and
|
||||
GPUs. The list of these with links to the individual styles are given
|
||||
in the pair section of "this page"_Section_commands.html#cmd_5.
|
||||
|
||||
"pair_style none"_pair_none.html - turn off pairwise interactions
|
||||
"pair_style hybrid"_pair_hybrid.html - multiple styles of pairwise interactions
|
||||
"pair_style hybrid/overlay"_pair_hybrid.html - multiple styles of superposed pairwise interactions :ul
|
||||
|
|
@ -114,13 +117,13 @@ section of "this page"_Section_commands.html#cmd_5.
|
|||
"pair_style buck/long/coul/long"_pair_buck.html - long-range Buckingham with long-range Coulombics
|
||||
"pair_style colloid"_pair_colloid.html - integrated colloidal potential
|
||||
"pair_style comb"_pair_comb.html - charge-optimized many-body (COMB) potential
|
||||
"pair_style comb3"_pair_comb.html - charge-optimized many-body (COMB3) potential
|
||||
"pair_style coul/cut"_pair_coul.html - cutoff Coulombic potential
|
||||
"pair_style coul/debye"_pair_coul.html - cutoff Coulombic potential with Debye screening
|
||||
"pair_style coul/dsf"_pair_coul.html - Coulombics via damped shifted forces
|
||||
"pair_style coul/long"_pair_coul.html - long-range Coulombic potential
|
||||
"pair_style coul/msm"_pair_coul.html - long-range MSM Coulombics
|
||||
"pair_style coul/wolf"_pair_coul.html - Coulombics via Wolf potential
|
||||
"pair_style dipole/cut"_pair_dipole.html - point dipoles with cutoff
|
||||
"pair_style dpd"_pair_dpd.html - dissipative particle dynamics (DPD)
|
||||
"pair_style dpd/tstat"_pair_dpd.html - DPD thermostatting
|
||||
"pair_style dsmc"_pair_dsmc.html - Direct Simulation Monte Carlo (DSMC)
|
||||
|
|
@ -151,12 +154,15 @@ section of "this page"_Section_commands.html#cmd_5.
|
|||
"pair_style lj/cut/coul/dsf"_pair_lj.html - LJ with Coulombics via damped shifted forces
|
||||
"pair_style lj/cut/coul/long"_pair_lj.html - LJ with long-range Coulombics
|
||||
"pair_style lj/cut/coul/msm"_pair_lj.html - LJ with long-range MSM Coulombics
|
||||
"pair_style dipole/cut"_pair_dipole.html - point dipoles with cutoff
|
||||
"pair_style dipole/long"_pair_dipole.html - point dipoles with long-range Ewald
|
||||
"pair_style lj/cut/tip4p/cut"_pair_lj.html - LJ with cutoff Coulomb for TIP4P water
|
||||
"pair_style lj/cut/tip4p/long"_pair_lj.html - LJ with long-range Coulomb for TIP4P water
|
||||
"pair_style lj/expand"_pair_lj_expand.html - Lennard-Jones for variable size particles
|
||||
"pair_style lj/gromacs"_pair_gromacs.html - GROMACS-style Lennard-Jones potential
|
||||
"pair_style lj/gromacs/coul/gromacs"_pair_gromacs.html - GROMACS-style LJ and Coulombic potential
|
||||
"pair_style lj/long/coul/long"_pair_lj_long.html - long-range LJ and long-range Coulombics
|
||||
"pair_style lj/long/dipole/long"_pair_dipole.html - long-range LJ and long-range point dipoles
|
||||
"pair_style lj/long/tip4p/long"_pair_lj_long.html - long-range LJ and long-range Coulomb for TIP4P water
|
||||
"pair_style lj/smooth"_pair_lj_smooth.html - smoothed Lennard-Jones potential
|
||||
"pair_style lj/smooth/linear"_pair_lj_smooth_linear.html - linear smoothed Lennard-Jones potential
|
||||
|
|
@ -168,8 +174,14 @@ section of "this page"_Section_commands.html#cmd_5.
|
|||
"pair_style meam"_pair_meam.html - modified embedded atom method (MEAM)
|
||||
"pair_style mie/cut"_pair_mie.html - Mie potential
|
||||
"pair_style morse"_pair_morse.html - Morse potential
|
||||
"pair_style nb3b/harmonic"_pair_nb3d_harmonic.html - nonbonded 3-body harmonic potential
|
||||
"pair_style nm/cut"_pair_nm.html - N-M potential
|
||||
"pair_style nm/cut/coul/cut"_pair_nm.html - N-M potential with cutoff Coulomb
|
||||
"pair_style nm/cut/coul/long"_pair_nm.html - N-M potential with long-range Coulombics
|
||||
"pair_style peri/eps"_pair_peri.html - peridynamic EPS potential
|
||||
"pair_style peri/lps"_pair_peri.html - peridynamic LPS potential
|
||||
"pair_style peri/pmb"_pair_peri.html - peridynamic PMB potential
|
||||
"pair_style peri/ves"_pair_peri.html - peridynamic VES potential
|
||||
"pair_style reax"_pair_reax.html - ReaxFF potential
|
||||
"pair_style rebo"_pair_airebo.html - 2nd generation REBO potential of Brenner
|
||||
"pair_style resquared"_pair_resquared.html - Everaers RE-Squared ellipsoidal potential
|
||||
|
|
@ -177,7 +189,10 @@ section of "this page"_Section_commands.html#cmd_5.
|
|||
"pair_style sw"_pair_sw.html - Stillinger-Weber 3-body potential
|
||||
"pair_style table"_pair_table.html - tabulated pair potential
|
||||
"pair_style tersoff"_pair_tersoff.html - Tersoff 3-body potential
|
||||
"pair_style tersoff/mod"_pair_tersoff_mod.html - modified Tersoff 3-body potential
|
||||
"pair_style tersoff/zbl"_pair_tersoff_zbl.html - Tersoff/ZBL 3-body potential
|
||||
"pair_style tip4p/cut"_pair_coul.html - Coulomb for TIP4P water w/out LJ
|
||||
"pair_style tip4p/long"_pair_coul.html - long-range Coulombics for TIP4P water w/out LJ
|
||||
"pair_style tri/lj"_pair_tri_lj.html - LJ potential between triangles
|
||||
"pair_style yukawa"_pair_yukawa.html - Yukawa potential
|
||||
"pair_style yukawa/colloid"_pair_yukawa_colloid.html - screened Yukawa potential for finite-size particles
|
||||
|
|
|
|||
Loading…
Reference in New Issue