forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7152 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
29ce252d9a
commit
522e626bc9
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@ -0,0 +1,117 @@
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<HTML>
|
||||
<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A>
|
||||
</CENTER>
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
<HR>
|
||||
|
||||
<H3>pair_style line command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>pair_style line cutoff
|
||||
</PRE>
|
||||
<P>cutoff = global cutoff for interactions (distance units)
|
||||
</P>
|
||||
<P><B>Examples:</B>
|
||||
</P>
|
||||
<PRE>pair_style line 3.0
|
||||
pair_coeff * * 1.0 1.0
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||||
pair_coeff 1 1 1.0 1.5 2.5
|
||||
</PRE>
|
||||
<P><B>Description:</B>
|
||||
</P>
|
||||
<P>Style <I>line</I> 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 <A HREF = "pair_lj.html">pair_style
|
||||
lj/cut</A> doc page for the definition of Lennard-Jones
|
||||
interactions.
|
||||
</P>
|
||||
<P>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.
|
||||
</P>
|
||||
<P>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.
|
||||
</P>
|
||||
<P>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.
|
||||
</P>
|
||||
<P>For style <I>line</I>, the following coefficients must be defined for each
|
||||
pair of atoms types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in
|
||||
the examples above, or in the data file or restart files read by the
|
||||
<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
|
||||
commands:
|
||||
</P>
|
||||
<UL><LI>epsilon (energy units)
|
||||
<LI>sigma (distance units)
|
||||
<LI>cutoff (distance units)
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||||
</UL>
|
||||
<P>The last coefficient is optional. If not specified, the global cutoff
|
||||
is used.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||
</P>
|
||||
<P>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 <I>geometric</I>. See the "pair_modify" command for
|
||||
details.
|
||||
</P>
|
||||
<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
|
||||
shift, table, and tail options.
|
||||
</P>
|
||||
<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
|
||||
files</A>.
|
||||
</P>
|
||||
<P>This pair style can only be used via the <I>pair</I> keyword of the
|
||||
<A HREF = "run_style.html">run_style respa</A> command. It does not support the
|
||||
<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P><B>Restrictions:</B>
|
||||
</P>
|
||||
<P>This style is part of the ASPHERE package. It is only enabled if
|
||||
LAMMPS was built with that package. See the <A HREF = "Section_start.html#2_3">Making
|
||||
LAMMPS</A> section for more info.
|
||||
</P>
|
||||
<P>Defining particles to be line segments so they participate in
|
||||
line/line or line/particle interactions requires the use the
|
||||
<A HREF = "atom_style.html">atom_style line</A> command.
|
||||
</P>
|
||||
<P><B>Related commands:</B>
|
||||
</P>
|
||||
<P><A HREF = "pair_coeff.html">pair_coeff</A>
|
||||
</P>
|
||||
<P><B>Default:</B> none
|
||||
</P>
|
||||
</HTML>
|
||||
|
|
@ -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
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||||
|
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pair_style line command :h3
|
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|
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[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
|
||||
|
|
@ -0,0 +1,120 @@
|
|||
<HTML>
|
||||
<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A>
|
||||
</CENTER>
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
<HR>
|
||||
|
||||
<H3>pair_style tri command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>pair_style tri cutoff
|
||||
</PRE>
|
||||
<P>cutoff = global cutoff for interactions (distance units)
|
||||
</P>
|
||||
<P><B>Examples:</B>
|
||||
</P>
|
||||
<PRE>pair_style tri 3.0
|
||||
pair_coeff * * 1.0 1.0
|
||||
pair_coeff 1 1 1.0 1.5 2.5
|
||||
</PRE>
|
||||
<P><B>Description:</B>
|
||||
</P>
|
||||
<P>Style <I>tri</I> 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 <A HREF = "pair_lj.html">pair_style lj/cut</A>
|
||||
doc page for the definition of Lennard-Jones interactions.
|
||||
</P>
|
||||
<P>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.
|
||||
</P>
|
||||
<P>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.
|
||||
</P>
|
||||
<P>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.
|
||||
</P>
|
||||
<P>For style <I>tri</I>, the following coefficients must be defined for each
|
||||
pair of atoms types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in
|
||||
the examples above, or in the data file or restart files read by the
|
||||
<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
|
||||
commands:
|
||||
</P>
|
||||
<UL><LI>epsilon (energy units)
|
||||
<LI>sigma (distance units)
|
||||
<LI>cutoff (distance units)
|
||||
</UL>
|
||||
<P>The last coefficient is optional. If not specified, the global cutoff
|
||||
is used.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||
</P>
|
||||
<P>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 <I>geometric</I>. See the "pair_modify" command for
|
||||
details.
|
||||
</P>
|
||||
<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
|
||||
shift, table, and tail options.
|
||||
</P>
|
||||
<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
|
||||
files</A>.
|
||||
</P>
|
||||
<P>This pair style can only be used via the <I>pair</I> keyword of the
|
||||
<A HREF = "run_style.html">run_style respa</A> command. It does not support the
|
||||
<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P><B>Restrictions:</B>
|
||||
</P>
|
||||
<P>This style is part of the ASPHERE package. It is only enabled if
|
||||
LAMMPS was built with that package. See the <A HREF = "Section_start.html#2_3">Making
|
||||
LAMMPS</A> section for more info.
|
||||
</P>
|
||||
<P>Defining particles to be triangles so they participate in tri/tri or
|
||||
tri/particle interactions requires the use the <A HREF = "atom_style.html">atom_style
|
||||
tri</A> command.
|
||||
</P>
|
||||
<P><B>Related commands:</B>
|
||||
</P>
|
||||
<P><A HREF = "pair_coeff.html">pair_coeff</A>
|
||||
</P>
|
||||
<P><B>Default:</B> none
|
||||
</P>
|
||||
</HTML>
|
||||
|
|
@ -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
|
||||
Loading…
Reference in New Issue