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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1617 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2008-03-18 20:56:15 +00:00
parent fab023a2d1
commit b8f25bd218
4 changed files with 83 additions and 34 deletions
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13
doc/fix_nve_asphere.html
View File

@ -25,9 +25,9 @@
<P><B>Description:</B>
</P>
<P>Perform constant NVE updates of position, velocity, orientation, and
angular velocity for aspherical or ellipsoidal particles in the group
each timestep. V is volume; E is energy. This creates a system
trajectory consistent with the microcanonical ensemble.
angular velocity for aspherical particles in the group each timestep.
V is volume; E is energy. This creates a system trajectory consistent
with the microcanonical ensemble.
</P>
<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
</P>
@ -45,9 +45,14 @@ This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>
LAMMPS was built with that package. See the <A HREF = "Section_start.html#2_3">Making
LAMMPS</A> section for more info.
</P>
<P>This fix requires that particles be represented as extended ellipsoids
and not point particles. This means they will have an angular
momentum and a shape which is determined by the <A HREF = "shape.html">shape</A>
command.
</P>
<P><B>Related commands:</B>
</P>
<P><A HREF = "fix_nve.html">fix nve</A>
<P><A HREF = "fix_nve.html">fix nve</A>, <A HREF = "fix_nve_sphere.html">fix nve/sphere</A>
</P>
<P><B>Default:</B> none
</P>

13
doc/fix_nve_asphere.txt
View File

@ -22,9 +22,9 @@ fix 1 all nve/asphere :pre
[Description:]
Perform constant NVE updates of position, velocity, orientation, and
angular velocity for aspherical or ellipsoidal particles in the group
each timestep. V is volume; E is energy. This creates a system
trajectory consistent with the microcanonical ensemble.
angular velocity for aspherical particles in the group each timestep.
V is volume; E is energy. This creates a system trajectory consistent
with the microcanonical ensemble.
[Restart, fix_modify, output, run start/stop, minimize info:]
@ -42,8 +42,13 @@ This fix 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.
This fix requires that particles be represented as extended ellipsoids
and not point particles. This means they will have an angular
momentum and a shape which is determined by the "shape"_shape.html
command.
[Related commands:]
"fix nve"_fix_nve.html
"fix nve"_fix_nve.html, "fix nve/sphere"_fix_nve_sphere.html
[Default:] none

48
doc/fix_nve_sphere.html
View File

@ -9,25 +9,45 @@
<HR>
<H3>fix nve/asphere command
<H3>fix nve/sphere command
</H3>
<P><B>Syntax:</B>
</P>
<PRE>fix ID group-ID nve/asphere
<PRE>fix ID group-ID nve/sphere
</PRE>
<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
<LI>nve/asphere = style name of this fix command
<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
<LI>nve/sphere = style name of this fix command
<LI>zero or more keyword/value pairs may be appended
<LI>keyword = <I>update</I>
<PRE> <I>update</I> value = <I>dipole</I>
dipole = update orientation of dipole moment during integration
</PRE>
</UL>
<P><B>Examples:</B>
</P>
<PRE>fix 1 all nve/asphere
<PRE>fix 1 all nve/sphere
fix 1 all nve/sphere update dipole
</PRE>
<P><B>Description:</B>
</P>
<P>Perform constant NVE updates of position, velocity, orientation, and
angular velocity for aspherical or ellipsoidal particles in the group
each timestep. V is volume; E is energy. This creates a system
trajectory consistent with the microcanonical ensemble.
<P>Perform constant NVE updates of position, velocity, and angular
velocity for spherical particles in the group each timestep. V is
volume; E is energy. This creates a system trajectory consistent with
the microcanonical ensemble.
</P>
<P>This fix differs from the <A HREF = "fix_nve.html">fix nve</A> command, which
assumes point particles and only updates their position and velocity.
</P>
<P>If the <I>update</I> keyword is used with the <I>dipole</I> value, then the
orientation of the dipole moment of each particle is also updated
during the time integration. This option should be used for models
where a dipole moment is assigned to particles via the
<A HREF = "dipole.html">dipole</A> command.
</P>
<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
</P>
@ -41,13 +61,15 @@ This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>
</P>
<P><B>Restrictions:</B>
</P>
<P>This fix 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>This fix requires that particles be represented as extended spheres
and not point particles. This means they will have an angular
velocity and a diameter which is determined either by the
<A HREF = "shape.html">shape</A> command or by each particle being assigned an
individual radius, e.g. for <A HREF = "atom_style.html">atom_style granular</A>.
</P>
<P><B>Related commands:</B>
</P>
<P><A HREF = "fix_nve.html">fix nve</A>
<P><A HREF = "fix_nve.html">fix nve</A>, <A HREF = "fix_nve_asphere.html">fix nve/asphere</A>
</P>
<P><B>Default:</B> none
</P>

43
doc/fix_nve_sphere.txt
View File

@ -6,25 +6,40 @@
:line
fix nve/asphere command :h3
fix nve/sphere command :h3
[Syntax:]
fix ID group-ID nve/asphere :pre
fix ID group-ID nve/sphere :pre
ID, group-ID are documented in "fix"_fix.html command
nve/asphere = style name of this fix command :ul
ID, group-ID are documented in "fix"_fix.html command :ulb,l
nve/sphere = style name of this fix command :l
zero or more keyword/value pairs may be appended :l
keyword = {update} :l
{update} value = {dipole}
dipole = update orientation of dipole moment during integration :pre
:ule
[Examples:]
fix 1 all nve/asphere :pre
fix 1 all nve/sphere
fix 1 all nve/sphere update dipole :pre
[Description:]
Perform constant NVE updates of position, velocity, orientation, and
angular velocity for aspherical or ellipsoidal particles in the group
each timestep. V is volume; E is energy. This creates a system
trajectory consistent with the microcanonical ensemble.
Perform constant NVE updates of position, velocity, and angular
velocity for spherical particles in the group each timestep. V is
volume; E is energy. This creates a system trajectory consistent with
the microcanonical ensemble.
This fix differs from the "fix nve"_fix_nve.html command, which
assumes point particles and only updates their position and velocity.
If the {update} keyword is used with the {dipole} value, then the
orientation of the dipole moment of each particle is also updated
during the time integration. This option should be used for models
where a dipole moment is assigned to particles via the
"dipole"_dipole.html command.
[Restart, fix_modify, output, run start/stop, minimize info:]
@ -38,12 +53,14 @@ This fix is not invoked during "energy minimization"_minimize.html.
[Restrictions:]
This fix 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.
This fix requires that particles be represented as extended spheres
and not point particles. This means they will have an angular
velocity and a diameter which is determined either by the
"shape"_shape.html command or by each particle being assigned an
individual radius, e.g. for "atom_style granular"_atom_style.html.
[Related commands:]
"fix nve"_fix_nve.html
"fix nve"_fix_nve.html, "fix nve/asphere"_fix_nve_asphere.html
[Default:] none