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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12031 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2014-05-27 17:04:19 +00:00
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commit 58a7b4748e
2 changed files with 28 additions and 8 deletions
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18
doc/fix_rigid.html
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@ -103,12 +103,12 @@ fix 1 particles rigid/npt/small molecule temp 1.0 1.0 1.0 iso 0.5 0.5 1.0
<P>Treat one or more sets of atoms as independent rigid bodies. This
means that each timestep the total force and torque on each rigid body
is computed as the sum of the forces and torques on its constituent
particles and the coordinates, velocities, and orientations of the
atoms in each body are updated so that the body moves and rotates as a
particles. The coordinates, velocities, and orientations of the atoms
in each body are then updated so that the body moves and rotates as a
single entity.
</P>
<P>Examples of large rigid bodies are a large colloidal particle, or
portions of a large biomolecule such as a protein.
<P>Examples of large rigid bodies are a colloidal particle, or portions
of a biomolecule such as a protein.
</P>
<P>Example of small rigid bodies are patchy nanoparticles, such as those
modeled in <A HREF = "#Zhang">this paper</A> by Sharon Glotzer's group, clumps of
@ -183,6 +183,16 @@ command), setting the force on them to 0.0 (via the <A HREF = "fix_setforce.html
setforce</A> command), and integrating them as usual
(e.g. via the <A HREF = "fix_nve.html">fix nve</A> command).
</P>
<P>IMPORTANT NOTE: The aggregate properties of each rigid body are
calculated at the start of each simulation run. These include its
center of mass, moments of inertia, and net velocity and angular
momentum. This means that before or between runs, per-atom properties
can be changed, e.g. via the <A HREF = "set.html">set</A> or
<A HREF = "velocity.html">velocity</A> command, which will affect the bodies. An
exception is if the <I>infile</I> keyword is used, then all the body
properties (except net velocity and angular momentum) are only
calculated once so that values from the file are valid.
</P>
<HR>
<P>Each rigid body must have two or more atoms. An atom can belong to at

18
doc/fix_rigid.txt
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@ -85,12 +85,12 @@ fix 1 particles rigid/npt/small molecule temp 1.0 1.0 1.0 iso 0.5 0.5 1.0 :pre
Treat one or more sets of atoms as independent rigid bodies. This
means that each timestep the total force and torque on each rigid body
is computed as the sum of the forces and torques on its constituent
particles and the coordinates, velocities, and orientations of the
atoms in each body are updated so that the body moves and rotates as a
particles. The coordinates, velocities, and orientations of the atoms
in each body are then updated so that the body moves and rotates as a
single entity.
Examples of large rigid bodies are a large colloidal particle, or
portions of a large biomolecule such as a protein.
Examples of large rigid bodies are a colloidal particle, or portions
of a biomolecule such as a protein.
Example of small rigid bodies are patchy nanoparticles, such as those
modeled in "this paper"_#Zhang by Sharon Glotzer's group, clumps of
@ -165,6 +165,16 @@ command), setting the force on them to 0.0 (via the "fix
setforce"_fix_setforce.html command), and integrating them as usual
(e.g. via the "fix nve"_fix_nve.html command).
IMPORTANT NOTE: The aggregate properties of each rigid body are
calculated at the start of each simulation run. These include its
center of mass, moments of inertia, and net velocity and angular
momentum. This means that before or between runs, per-atom properties
can be changed, e.g. via the "set"_set.html or
"velocity"_velocity.html command, which will affect the bodies. An
exception is if the {infile} keyword is used, then all the body
properties (except net velocity and angular momentum) are only
calculated once so that values from the file are valid.
:line
Each rigid body must have two or more atoms. An atom can belong to at