Syntax: +
+pair_style line cutoff ++
cutoff = global cutoff for interactions (distance units) +
+Examples: +
+pair_style line 3.0 +pair_coeff * * 1.0 1.0 +pair_coeff 1 1 1.0 1.5 2.5 ++
Description: +
+Style line treats particles which are line segments as a set of +small spherical particles that tile the line segment length as +explained below. Interactions between two line segments, each with N1 +and N2 spherical particles, are calculated as the pairwise sum of +N1*N2 Lennard-Jones interactions. Interactions between a line segment +with N spherical particles and a point particle are treated as the +pairwise sum of N Lennard-Jones interactions. See the pair_style +lj/cut doc page for the definition of Lennard-Jones +interactions. +
+The cutoff distance for an interaction between 2 line segments, or +between a line segment and a point particle, is calculated from the +position of the line segment (its center), not between pairs of +individual spheres comprising the line segment. Thus an interaction +is either calculated in its entirety or not at all. +
+The set of non-overlapping spherical particles that represent a line +segment, for purposes of this pair style, are generated in the +following manner. Their size is a function of the line segment length +and the specified sigma for that particle type. If a line segment has +a length L and is of type I, then the number of spheres N that +represent the segment is calculated as N = L/sigma_II, rounded up to +an integer value. Thus if L is not evenly divisibly by sigam_II, N is +incremented to include one extra sphere. In this case, the spheres +must be slightly smaller than sigma_II so as not to overlap, so a new +sigma-prime is chosen as the sphere diameter, such that L/N = +sigma-prime. Thus the line segment interacts with other segments or +point particles as a collection of N spheres of diameter sigma-prime, +evenly spaced along the line segment, so as to exactly cover its +length. +
+The LJ interaction between 2 spheres on different line segments of +types I,J is computed with an arithmetic mixing of the sigma values of +the 2 spheres and using the specified epsilon value for I,J atom +types. Note that because the sigma values for line segment spheres is +computed using only sigma_II values, specific to the line segment's +type, this means that any specified sigma_IJ values (for I != J) are +effectively ignored. +
+For style line, the following coefficients must be defined for each +pair of atoms types via the pair_coeff command as in +the examples above, or in the data file or restart files read by the +read_data or read_restart +commands: +
+The last coefficient is optional. If not specified, the global cutoff +is used. +
+Mixing, shift, table, tail correction, restart, rRESPA info: +
+For atom type pairs I,J and I != J, the epsilon and sigma coefficients +and cutoff distance for all of this pair style can be mixed. The +default mix value is geometric. See the "pair_modify" command for +details. +
+This pair style does not support the pair_modify +shift, table, and tail options. +
+This pair style does not write its information to binary restart +files. +
+This pair style can only be used via the pair keyword of the +run_style respa command. It does not support the +inner, middle, outer keywords. +
+Restrictions: +
+This style is part of the ASPHERE package. It is only enabled if +LAMMPS was built with that package. See the Making +LAMMPS section for more info. +
+Defining particles to be line segments so they participate in +line/line or line/particle interactions requires the use the +atom_style line command. +
+Related commands: +
+ +Default: none +
+ diff --git a/doc/pair_line_lj.txt b/doc/pair_line_lj.txt new file mode 100644 index 0000000000..160800250b --- /dev/null +++ b/doc/pair_line_lj.txt @@ -0,0 +1,112 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +pair_style line command :h3 + +[Syntax:] + +pair_style line cutoff :pre + +cutoff = global cutoff for interactions (distance units) + +[Examples:] + +pair_style line 3.0 +pair_coeff * * 1.0 1.0 +pair_coeff 1 1 1.0 1.5 2.5 :pre + +[Description:] + +Style {line} treats particles which are line segments as a set of +small spherical particles that tile the line segment length as +explained below. Interactions between two line segments, each with N1 +and N2 spherical particles, are calculated as the pairwise sum of +N1*N2 Lennard-Jones interactions. Interactions between a line segment +with N spherical particles and a point particle are treated as the +pairwise sum of N Lennard-Jones interactions. See the "pair_style +lj/cut"_pair_lj.html doc page for the definition of Lennard-Jones +interactions. + +The cutoff distance for an interaction between 2 line segments, or +between a line segment and a point particle, is calculated from the +position of the line segment (its center), not between pairs of +individual spheres comprising the line segment. Thus an interaction +is either calculated in its entirety or not at all. + +The set of non-overlapping spherical particles that represent a line +segment, for purposes of this pair style, are generated in the +following manner. Their size is a function of the line segment length +and the specified sigma for that particle type. If a line segment has +a length L and is of type I, then the number of spheres N that +represent the segment is calculated as N = L/sigma_II, rounded up to +an integer value. Thus if L is not evenly divisibly by sigam_II, N is +incremented to include one extra sphere. In this case, the spheres +must be slightly smaller than sigma_II so as not to overlap, so a new +sigma-prime is chosen as the sphere diameter, such that L/N = +sigma-prime. Thus the line segment interacts with other segments or +point particles as a collection of N spheres of diameter sigma-prime, +evenly spaced along the line segment, so as to exactly cover its +length. + +The LJ interaction between 2 spheres on different line segments of +types I,J is computed with an arithmetic mixing of the sigma values of +the 2 spheres and using the specified epsilon value for I,J atom +types. Note that because the sigma values for line segment spheres is +computed using only sigma_II values, specific to the line segment's +type, this means that any specified sigma_IJ values (for I != J) are +effectively ignored. + +For style {line}, the following coefficients must be defined for each +pair of atoms types via the "pair_coeff"_pair_coeff.html command as in +the examples above, or in the data file or restart files read by the +"read_data"_read_data.html or "read_restart"_read_restart.html +commands: + +epsilon (energy units) +sigma (distance units) +cutoff (distance units) :ul + +The last coefficient is optional. If not specified, the global cutoff +is used. + +:line + +[Mixing, shift, table, tail correction, restart, rRESPA info]: + +For atom type pairs I,J and I != J, the epsilon and sigma coefficients +and cutoff distance for all of this pair style can be mixed. The +default mix value is {geometric}. See the "pair_modify" command for +details. + +This pair style does not support the "pair_modify"_pair_modify.html +shift, table, and tail options. + +This pair style does not write its information to "binary restart +files"_restart.html. + +This pair style can only be used via the {pair} keyword of the +"run_style respa"_run_style.html command. It does not support the +{inner}, {middle}, {outer} keywords. + +:line + +[Restrictions:] + +This style is part of the ASPHERE package. It is only enabled if +LAMMPS was built with that package. See the "Making +LAMMPS"_Section_start.html#2_3 section for more info. + +Defining particles to be line segments so they participate in +line/line or line/particle interactions requires the use the +"atom_style line"_atom_style.html command. + +[Related commands:] + +"pair_coeff"_pair_coeff.html + +[Default:] none diff --git a/doc/pair_tri_lj.html b/doc/pair_tri_lj.html new file mode 100644 index 0000000000..931819e107 --- /dev/null +++ b/doc/pair_tri_lj.html @@ -0,0 +1,120 @@ + +Syntax: +
+pair_style tri cutoff ++
cutoff = global cutoff for interactions (distance units) +
+Examples: +
+pair_style tri 3.0 +pair_coeff * * 1.0 1.0 +pair_coeff 1 1 1.0 1.5 2.5 ++
Description: +
+Style tri treats particles which are triangles as a set of small +spherical particles that tile the triangle surface as explained below. +Interactions between two triangles, each with N1 and N2 spherical +particles, are calculated as the pairwise sum of N1*N2 Lennard-Jones +interactions. Interactions between a triangle with N spherical +particles and a point particle are treated as the pairwise sum of N +Lennard-Jones interactions. See the pair_style lj/cut +doc page for the definition of Lennard-Jones interactions. +
+The cutoff distance for an interaction between 2 triangles, or between +a triangle and a point particle, is calculated from the position of +the triangle (its centroid), not between pairs of individual spheres +comprising the triangle. Thus an interaction is either calculated in +its entirety or not at all. +
+The set of non-overlapping spherical particles that represent a +triangle, for purposes of this pair style, are generated in the +following manner. Assume the triangle is of type I, and sigma_II has +been specified. We want a set of spheres with centers in the plane of +the triangle, none of them larger in diameter than sigma_II, which +completely cover the triangle's area, but with minimial overlap and a +minimal total number of spheres. This is done in a recursive manner. +Place a sphere at the centroid of the original triangle. Calculate +what diameter it must have to just cover all 3 corner points of the +triangle. If that diameter is equal to or smaller than sigma_II, then +include a sphere of the calculated diameter in the set of covering +spheres. It the diameter is larger than sigma_II, then split the +triangle into 2 triangles by bisecting its longest side. Repeat the +process on each sub-triangle, recursing as far as needed to generate a +set of covering spheres. When finished, the original criteria are +met, and the set of covering spheres shoule be near minimal in number +and overlap, at least for input triangles with a reasonable +aspect-ratio. +
+The LJ interaction between 2 spheres on different triangles of types +I,J is computed with an arithmetic mixing of the sigma values of the 2 +spheres and using the specified epsilon value for I,J atom types. +Note that because the sigma values for triangles spheres is computed +using only sigma_II values, specific to the triangles's type, this +means that any specified sigma_IJ values (for I != J) are effectively +ignored. +
+For style tri, the following coefficients must be defined for each +pair of atoms types via the pair_coeff command as in +the examples above, or in the data file or restart files read by the +read_data or read_restart +commands: +
+The last coefficient is optional. If not specified, the global cutoff +is used. +
+Mixing, shift, table, tail correction, restart, rRESPA info: +
+For atom type pairs I,J and I != J, the epsilon and sigma coefficients +and cutoff distance for all of this pair style can be mixed. The +default mix value is geometric. See the "pair_modify" command for +details. +
+This pair style does not support the pair_modify +shift, table, and tail options. +
+This pair style does not write its information to binary restart +files. +
+This pair style can only be used via the pair keyword of the +run_style respa command. It does not support the +inner, middle, outer keywords. +
+Restrictions: +
+This style is part of the ASPHERE package. It is only enabled if +LAMMPS was built with that package. See the Making +LAMMPS section for more info. +
+Defining particles to be triangles so they participate in tri/tri or +tri/particle interactions requires the use the atom_style +tri command. +
+Related commands: +
+ +Default: none +
+ diff --git a/doc/pair_tri_lj.txt b/doc/pair_tri_lj.txt new file mode 100644 index 0000000000..47aea453e5 --- /dev/null +++ b/doc/pair_tri_lj.txt @@ -0,0 +1,115 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +pair_style tri command :h3 + +[Syntax:] + +pair_style tri cutoff :pre + +cutoff = global cutoff for interactions (distance units) + +[Examples:] + +pair_style tri 3.0 +pair_coeff * * 1.0 1.0 +pair_coeff 1 1 1.0 1.5 2.5 :pre + +[Description:] + +Style {tri} treats particles which are triangles as a set of small +spherical particles that tile the triangle surface as explained below. +Interactions between two triangles, each with N1 and N2 spherical +particles, are calculated as the pairwise sum of N1*N2 Lennard-Jones +interactions. Interactions between a triangle with N spherical +particles and a point particle are treated as the pairwise sum of N +Lennard-Jones interactions. See the "pair_style lj/cut"_pair_lj.html +doc page for the definition of Lennard-Jones interactions. + +The cutoff distance for an interaction between 2 triangles, or between +a triangle and a point particle, is calculated from the position of +the triangle (its centroid), not between pairs of individual spheres +comprising the triangle. Thus an interaction is either calculated in +its entirety or not at all. + +The set of non-overlapping spherical particles that represent a +triangle, for purposes of this pair style, are generated in the +following manner. Assume the triangle is of type I, and sigma_II has +been specified. We want a set of spheres with centers in the plane of +the triangle, none of them larger in diameter than sigma_II, which +completely cover the triangle's area, but with minimial overlap and a +minimal total number of spheres. This is done in a recursive manner. +Place a sphere at the centroid of the original triangle. Calculate +what diameter it must have to just cover all 3 corner points of the +triangle. If that diameter is equal to or smaller than sigma_II, then +include a sphere of the calculated diameter in the set of covering +spheres. It the diameter is larger than sigma_II, then split the +triangle into 2 triangles by bisecting its longest side. Repeat the +process on each sub-triangle, recursing as far as needed to generate a +set of covering spheres. When finished, the original criteria are +met, and the set of covering spheres shoule be near minimal in number +and overlap, at least for input triangles with a reasonable +aspect-ratio. + +The LJ interaction between 2 spheres on different triangles of types +I,J is computed with an arithmetic mixing of the sigma values of the 2 +spheres and using the specified epsilon value for I,J atom types. +Note that because the sigma values for triangles spheres is computed +using only sigma_II values, specific to the triangles's type, this +means that any specified sigma_IJ values (for I != J) are effectively +ignored. + +For style {tri}, the following coefficients must be defined for each +pair of atoms types via the "pair_coeff"_pair_coeff.html command as in +the examples above, or in the data file or restart files read by the +"read_data"_read_data.html or "read_restart"_read_restart.html +commands: + +epsilon (energy units) +sigma (distance units) +cutoff (distance units) :ul + +The last coefficient is optional. If not specified, the global cutoff +is used. + +:line + +[Mixing, shift, table, tail correction, restart, rRESPA info]: + +For atom type pairs I,J and I != J, the epsilon and sigma coefficients +and cutoff distance for all of this pair style can be mixed. The +default mix value is {geometric}. See the "pair_modify" command for +details. + +This pair style does not support the "pair_modify"_pair_modify.html +shift, table, and tail options. + +This pair style does not write its information to "binary restart +files"_restart.html. + +This pair style can only be used via the {pair} keyword of the +"run_style respa"_run_style.html command. It does not support the +{inner}, {middle}, {outer} keywords. + +:line + +[Restrictions:] + +This style is part of the ASPHERE package. It is only enabled if +LAMMPS was built with that package. See the "Making +LAMMPS"_Section_start.html#2_3 section for more info. + +Defining particles to be triangles so they participate in tri/tri or +tri/particle interactions requires the use the "atom_style +tri"_atom_style.html command. + +[Related commands:] + +"pair_coeff"_pair_coeff.html + +[Default:] none