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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10320 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-07-24 14:24:17 +00:00
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20
doc/compute_temp_profile.html
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@ -49,10 +49,10 @@ compute myTemp flow temp/profile 0 1 1 xyz 20 20 20
<P><B>Description:</B>
</P>
<P>Define a computation that calculates the temperature of a group of
atoms, after subtracting out a spatially-averaged velocity field,
before computing the kinetic energy. This can be useful for
thermostatting a collection of atoms undergoing a complex flow,
e.g. via a profile-unbiased thermostat (PUT) as described in
atoms, after subtracting out a spatially-averaged center-of-mass
velocity field, before computing the kinetic energy. This can be
useful for thermostatting a collection of atoms undergoing a complex
flow, e.g. via a profile-unbiased thermostat (PUT) as described in
<A HREF = "#Evans">(Evans)</A>. A compute of this style can be used by any command
that computes a temperature, e.g. <A HREF = "thermo_modify.html">thermo_modify</A>,
<A HREF = "fix_temp_rescale.html">fix temp/rescale</A>, <A HREF = "fix_nh.html">fix npt</A>, etc.
@ -71,12 +71,12 @@ the bins are "tilted" slabs or pencils or bricks that are parallel to
the tilted faces of the box. See the <A HREF = "region.html">region prism</A>
command for a discussion of the geometry of tilted boxes in LAMMPS.
</P>
<P>When a temperature is computed, the velocity for the set of atoms that
are both in the compute group and in the same spatial bin is summed to
compute an average velocity for the bin. This bias velocity is then
subtracted from the velocities of individual atoms in the bin to yield
a thermal velocity for each atom. Note that if there is only one
atom in the bin, it's thermal velocity will thus be 0.0.
<P>When a temperature is computed, the center-of-mass velocity for the
set of atoms that are both in the compute group and in the same
spatial bin is calculated. This bias velocity is then subtracted from
the velocities of individual atoms in the bin to yield a thermal
velocity for each atom. Note that if there is only one atom in the
bin, its thermal velocity will thus be 0.0.
</P>
<P>After the spatially-averaged velocity field has been subtracted from
each atom, the temperature is calculated by the formula KE = dim/2 N k

20
doc/compute_temp_profile.txt
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@ -39,10 +39,10 @@ compute myTemp flow temp/profile 0 1 1 xyz 20 20 20 :pre
[Description:]
Define a computation that calculates the temperature of a group of
atoms, after subtracting out a spatially-averaged velocity field,
before computing the kinetic energy. This can be useful for
thermostatting a collection of atoms undergoing a complex flow,
e.g. via a profile-unbiased thermostat (PUT) as described in
atoms, after subtracting out a spatially-averaged center-of-mass
velocity field, before computing the kinetic energy. This can be
useful for thermostatting a collection of atoms undergoing a complex
flow, e.g. via a profile-unbiased thermostat (PUT) as described in
"(Evans)"_#Evans. A compute of this style can be used by any command
that computes a temperature, e.g. "thermo_modify"_thermo_modify.html,
"fix temp/rescale"_fix_temp_rescale.html, "fix npt"_fix_nh.html, etc.
@ -61,12 +61,12 @@ the bins are "tilted" slabs or pencils or bricks that are parallel to
the tilted faces of the box. See the "region prism"_region.html
command for a discussion of the geometry of tilted boxes in LAMMPS.
When a temperature is computed, the velocity for the set of atoms that
are both in the compute group and in the same spatial bin is summed to
compute an average velocity for the bin. This bias velocity is then
subtracted from the velocities of individual atoms in the bin to yield
a thermal velocity for each atom. Note that if there is only one
atom in the bin, it's thermal velocity will thus be 0.0.
When a temperature is computed, the center-of-mass velocity for the
set of atoms that are both in the compute group and in the same
spatial bin is calculated. This bias velocity is then subtracted from
the velocities of individual atoms in the bin to yield a thermal
velocity for each atom. Note that if there is only one atom in the
bin, its thermal velocity will thus be 0.0.
After the spatially-averaged velocity field has been subtracted from
each atom, the temperature is calculated by the formula KE = dim/2 N k