jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1615 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2008-03-18 20:39:07 +00:00
parent 4ca648bb1e
commit 416eb91ea1
6 changed files with 58 additions and 28 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

9
doc/Section_howto.html
View File

@ -156,6 +156,11 @@ so that any forces induced by other fixes will be zeroed out.
<P>Many of the example input scripts included in the LAMMPS distribution
are for 2d models.
</P>
<P>IMPORTANT NOTE: Some models in LAMMPS treat particles as extended
spheres, as opposed to point particles. In 2d, the particles will
still be spheres, not disks, meaning their moment of inertia will be
the same as in 3d.
</P>
<HR>
<A NAME = "4_3"></A><H4>4.3 CHARMM and AMBER force fields
@ -801,6 +806,10 @@ hybrid</A> potential can be used, with the sphere-sphere
interactions computed by another pair potential, such as <A HREF = "pair_lj.html">pair_style
lj/cut</A>.
</P>
<P>IMPORTANT NOTE: In 2d, aspherical particles will still be ellipsoids,
not ellipses, meaning their moments of inertia will be the same as in
3d.
</P>
<HR>
<A NAME = "4_15"></A><H4>4.15 Output from LAMMPS

9
doc/Section_howto.txt
View File

@ -153,6 +153,11 @@ so that any forces induced by other fixes will be zeroed out.
Many of the example input scripts included in the LAMMPS distribution
are for 2d models.
IMPORTANT NOTE: Some models in LAMMPS treat particles as extended
spheres, as opposed to point particles. In 2d, the particles will
still be spheres, not disks, meaning their moment of inertia will be
the same as in 3d.
:line
4.3 CHARMM and AMBER force fields :link(4_3),h4
@ -794,6 +799,10 @@ hybrid"_pair_hybrid.html potential can be used, with the sphere-sphere
interactions computed by another pair potential, such as "pair_style
lj/cut"_pair_lj.html.
IMPORTANT NOTE: In 2d, aspherical particles will still be ellipsoids,
not ellipses, meaning their moments of inertia will be the same as in
3d.
:line
4.15 Output from LAMMPS :link(4_15),h4

25
doc/compute_temp_asphere.html
View File

@ -28,20 +28,20 @@ compute myTemp mobile temp/asphere
<P>Define a computation that calculates the temperature of a group of
aspherical particles, including a contribution from both their
translational and rotational kinetic energy. This differs from the
usual "compute temp" command which assumes point particles with only
translational kinetic energy.
usual <A HREF = "compute_temp.html">compute temp</A> command, which assumes point
particles with only translational kinetic energy.
</P>
<P>For 3d aspherical particles, each has 3, 5, or 6 degrees of freedom (3
translational, remainder rotational), depending on whether the
particle is spherical, uniaxial, or biaxial. This is determined by
the <A HREF = "shape.html">shape</A> command. Uniaxial means two of its three shape
parameters are equal. Biaxial means they all 3 are different.
parameters are equal. Biaxial means all 3 shape parameters are
different.
</P>
<P>For 2d aspherical particles ...
</P>
<P>The rotational kinetic energy is computed as 1/2 I w^2, where I is the
inertia tensor for the aspherical particle and w is its angular
velocity, which is computed from its angular momentum.
<P>For 2d aspherical particles, each has 3 or 4 degrees of freedom (3
translational, remainder rotational), depending on whether the
particle is spherical, or biaxial. Biaxial means the x,y shape
parameters are unequal.
</P>
<P>IMPORTANT NOTE: These degrees of freedom assume that the interaction
potential between degenerate aspherical particles does not impart
@ -49,8 +49,13 @@ rotational motion to the extra degrees of freedom. E.g. the <A HREF = "pair_gay
pair potential</A> does not impart torque to spherical
particles, so they do not rotate.
</P>
<P>IMPORTANT NOTE: For a <A HREF = "dimension.html">2-dimensional system</A>, particles
are treated as ellipsoids, not ellipses.
<P>The rotational kinetic energy is computed as 1/2 I w^2, where I is the
inertia tensor for the aspherical particle and w is its angular
velocity, which is computed from its angular momentum.
</P>
<P>IMPORTANT NOTE: Fo <A HREF = "dimension.html">2d models</A>, particles are treated
as ellipsoids, not ellipses, meaning their moments of inertia will be
the same as in 3d.
</P>
<P>A 6-component kinetic energy tensor is also calculated by this
compute. The formula for the components of the tensor is the same as

25
doc/compute_temp_asphere.txt
View File

@ -25,20 +25,20 @@ compute myTemp mobile temp/asphere :pre
Define a computation that calculates the temperature of a group of
aspherical particles, including a contribution from both their
translational and rotational kinetic energy. This differs from the
usual "compute temp" command which assumes point particles with only
translational kinetic energy.
usual "compute temp"_compute_temp.html command, which assumes point
particles with only translational kinetic energy.
For 3d aspherical particles, each has 3, 5, or 6 degrees of freedom (3
translational, remainder rotational), depending on whether the
particle is spherical, uniaxial, or biaxial. This is determined by
the "shape"_shape.html command. Uniaxial means two of its three shape
parameters are equal. Biaxial means they all 3 are different.
parameters are equal. Biaxial means all 3 shape parameters are
different.
For 2d aspherical particles ...
The rotational kinetic energy is computed as 1/2 I w^2, where I is the
inertia tensor for the aspherical particle and w is its angular
velocity, which is computed from its angular momentum.
For 2d aspherical particles, each has 3 or 4 degrees of freedom (3
translational, remainder rotational), depending on whether the
particle is spherical, or biaxial. Biaxial means the x,y shape
parameters are unequal.
IMPORTANT NOTE: These degrees of freedom assume that the interaction
potential between degenerate aspherical particles does not impart
@ -46,8 +46,13 @@ rotational motion to the extra degrees of freedom. E.g. the "GayBerne
pair potential"_pair_gayberne.html does not impart torque to spherical
particles, so they do not rotate.
IMPORTANT NOTE: For a "2-dimensional system"_dimension.html, particles
are treated as ellipsoids, not ellipses.
The rotational kinetic energy is computed as 1/2 I w^2, where I is the
inertia tensor for the aspherical particle and w is its angular
velocity, which is computed from its angular momentum.
IMPORTANT NOTE: Fo "2d models"_dimension.html, particles are treated
as ellipsoids, not ellipses, meaning their moments of inertia will be
the same as in 3d.
A 6-component kinetic energy tensor is also calculated by this
compute. The formula for the components of the tensor is the same as

9
doc/compute_temp_sphere.html
View File

@ -28,8 +28,8 @@ compute myTemp mobile temp/sphere
<P>Define a computation that calculates the temperature of a group of
spherical particles, including a contribution from both their
translational and rotational kinetic energy. This differs from the
usual "compute temp" command which assumes point particles with only
translational kinetic energy.
usual <A HREF = "compute_temp.html">compute temp</A> command, which assumes point
particles with only translational kinetic energy.
</P>
<P>For 3d spherical particles, each has 6 degrees of freedom (3
translational, 3 rotational). For 2d spherical particles, each has 3
@ -39,8 +39,9 @@ degrees of freedom (2 translational, 1 rotational).
moment of inertia for a sphere and w is the particle's angular
velocity.
</P>
<P>IMPORTANT NOTE: For a <A HREF = "dimension.html">2-dimensional system</A>, particles
are treated as spheres, not disks.
<P>IMPORTANT NOTE: Fo <A HREF = "dimension.html">2d models</A>, particles are treated
as spheres, not disks, meaning their moment of inertia will be the
same as in 3d.
</P>
<P>A 6-component kinetic energy tensor is also calculated by this
compute. The formula for the components of the tensor is the same as

9
doc/compute_temp_sphere.txt
View File

@ -25,8 +25,8 @@ compute myTemp mobile temp/sphere :pre
Define a computation that calculates the temperature of a group of
spherical particles, including a contribution from both their
translational and rotational kinetic energy. This differs from the
usual "compute temp" command which assumes point particles with only
translational kinetic energy.
usual "compute temp"_compute_temp.html command, which assumes point
particles with only translational kinetic energy.
For 3d spherical particles, each has 6 degrees of freedom (3
translational, 3 rotational). For 2d spherical particles, each has 3
@ -36,8 +36,9 @@ The rotational kinetic energy is computed as 1/2 I w^2, where I is the
moment of inertia for a sphere and w is the particle's angular
velocity.
IMPORTANT NOTE: For a "2-dimensional system"_dimension.html, particles
are treated as spheres, not disks.
IMPORTANT NOTE: Fo "2d models"_dimension.html, particles are treated
as spheres, not disks, meaning their moment of inertia will be the
same as in 3d.
A 6-component kinetic energy tensor is also calculated by this
compute. The formula for the components of the tensor is the same as