Commit 15fcb780 authored by sjplimp's avatar sjplimp
Browse files

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2945 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent 7940136d
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+4 −1
Original line number Diff line number Diff line
@@ -45,7 +45,10 @@ subtracted (typically from 3N) as a normalizing factor in a
temperature computation.  Only computes that compute a temperature use
this option.  The default is 2 or 3 for <A HREF = "dimension.html">2d or 3d
systems</A> which is a correction factor for an ensemble
of velocities with zero total linear momentum.
of velocities with zero total linear momentum.  You can use a negative
number for the <I>extra</I> parameter if you need to add
degrees-of-freedom.  See the <A HREF = "compute_temp_aspher.html">compute
temp/asphere</A> command for an example.
</P>
<P>The <I>dynamic</I> keyword determines whether the number of atoms N in the
compute group is re-computed each time a temperature is computed.
+4 −1
Original line number Diff line number Diff line
@@ -38,7 +38,10 @@ subtracted (typically from 3N) as a normalizing factor in a
temperature computation.  Only computes that compute a temperature use
this option.  The default is 2 or 3 for "2d or 3d
systems"_dimension.html which is a correction factor for an ensemble
of velocities with zero total linear momentum.
of velocities with zero total linear momentum.  You can use a negative
number for the {extra} parameter if you need to add
degrees-of-freedom.  See the "compute
temp/asphere"_compute_temp_aspher.html command for an example.

The {dynamic} keyword determines whether the number of atoms N in the
compute group is re-computed each time a temperature is computed.
+12 −10
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@@ -32,16 +32,18 @@ translational and rotational kinetic energy. This differs from the
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 6 degrees of freedom (3
translational, 3 rotational).  For 2d aspherical particles, each has 3
degrees of freedom (2 translational, 1 rotational).
</P>
<P>IMPORTANT NOTE: This choice for degrees of freedom (dof) makes the
assumption that all aspherical particles in your model will freely
rotate, sampling all their rotational dof.  It is possible to use a
combination of interaction potentials and fixes that induce no torque
or otherwise constrain some of all of your particles so that this is
not the case.  Then there are less dof and you should use the
<P>Only finite-size particles (aspherical or spherical) can be included
in the group.  For 3d finite-size particles, each has 6 degrees of
freedom (3 translational, 3 rotational).  For 2d finite-size
particles, each has 3 degrees of freedom (2 translational, 1
rotational).
</P>
<P>IMPORTANT NOTE: This choice for degrees of freedom (dof) assumes that
all finite-size aspherical or spherical particles in your model will
freely rotate, sampling all their rotational dof.  It is possible to
use a combination of interaction potentials and fixes that induce no
torque or otherwise constrain some of all of your particles so that
this is not the case.  Then there are less dof and you should use the
<A HREF = "compute_modify.html">compute_modify extra</A> command to adjust the dof
accordingly.
</P>
+12 −10
Original line number Diff line number Diff line
@@ -29,16 +29,18 @@ translational and rotational kinetic energy. This differs from the
usual "compute temp"_compute_temp.html command, which assumes point
particles with only translational kinetic energy.

For 3d aspherical particles, each has 6 degrees of freedom (3
translational, 3 rotational).  For 2d aspherical particles, each has 3
degrees of freedom (2 translational, 1 rotational).

IMPORTANT NOTE: This choice for degrees of freedom (dof) makes the
assumption that all aspherical particles in your model will freely
rotate, sampling all their rotational dof.  It is possible to use a
combination of interaction potentials and fixes that induce no torque
or otherwise constrain some of all of your particles so that this is
not the case.  Then there are less dof and you should use the
Only finite-size particles (aspherical or spherical) can be included
in the group.  For 3d finite-size particles, each has 6 degrees of
freedom (3 translational, 3 rotational).  For 2d finite-size
particles, each has 3 degrees of freedom (2 translational, 1
rotational).

IMPORTANT NOTE: This choice for degrees of freedom (dof) assumes that
all finite-size aspherical or spherical particles in your model will
freely rotate, sampling all their rotational dof.  It is possible to
use a combination of interaction potentials and fixes that induce no
torque or otherwise constrain some of all of your particles so that
this is not the case.  Then there are less dof and you should use the
"compute_modify extra"_compute_modify.html command to adjust the dof
accordingly.

+10 −8
Original line number Diff line number Diff line
@@ -32,13 +32,15 @@ translational and rotational kinetic energy. This differs from the
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
degrees of freedom (2 translational, 1 rotational).
</P>
<P>IMPORTANT NOTE: This choice for degrees of freedom (dof) makes the
assumption that all spherical particles in your model will freely
rotate, sampling all their rotational dof.  It is possible to use a
<P>Both point and finite-size particles can be included in the group.
Point particles do not rotate, so they have only translational degrees
of freedom.  For 3d spherical particles, each has 6 degrees of freedom
(3 translational, 3 rotational).  For 2d spherical particles, each has
3 degrees of freedom (2 translational, 1 rotational).
</P>
<P>IMPORTANT NOTE: This choice for degrees of freedom (dof) assumes that
all finite-size spherical particles in your model will freely rotate,
sampling all their rotational dof.  It is possible to use a
combination of interaction potentials and fixes that induce no torque
or otherwise constrain some of all of your particles so that this is
not the case.  Then there are less dof and you should use the
@@ -56,7 +58,7 @@ 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
the above formula, except that v^2 and w^2 are replaced by vx*vy and
the above formulas, except that v^2 and w^2 are replaced by vx*vy and
wx*wy for the xy component.
</P>
<P>The number of atoms contributing to the temperature is assumed to be
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