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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1626 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2008-03-18 21:49:24 +00:00
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10
doc/compute_ke_atom.html
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@ -24,15 +24,15 @@
</PRE>
<P><B>Description:</B>
</P>
<P>Define a computation that calculates the per-atom kinetic energy for
each atom in a group.
</P>
<P>The value of the kinetic energy will be 0.0 for atoms not in the
specified compute group.
<P>Define a computation that calculates the per-atom translational
kinetic energy for each atom in a group.
</P>
<P>The kinetic energy is simply 1/2 m v^2, where m is the mass and v is
the velocity of each atom.
</P>
<P>The value of the kinetic energy will be 0.0 for atoms not in the
specified compute group.
</P>
<P><B>Output info:</B>
</P>
<P>This compute calculates a scalar quantity for each atom, which can be

10
doc/compute_ke_atom.txt
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@ -21,15 +21,15 @@ compute 1 all ke/atom :pre
[Description:]
Define a computation that calculates the per-atom kinetic energy for
each atom in a group.
The value of the kinetic energy will be 0.0 for atoms not in the
specified compute group.
Define a computation that calculates the per-atom translational
kinetic energy for each atom in a group.
The kinetic energy is simply 1/2 m v^2, where m is the mass and v is
the velocity of each atom.
The value of the kinetic energy will be 0.0 for atoms not in the
specified compute group.
[Output info:]
This compute calculates a scalar quantity for each atom, which can be

7
doc/thermo_style.html
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@ -161,9 +161,12 @@ change the attributes of this potential energy via the
<P>The kinetic energy of the system <I>ke</I> is inferred from the temperature
of the system with 1/2 Kb T of energy for each degree of freedom.
Thus using different <A HREF = "compute.html">compute commands</A> for calculating
Thus, using different <A HREF = "compute.html">compute commands</A> for calculating
temperature, via the <A HREF = "thermo_modify.html">thermo_modify temp</A> command,
may yield different kinetic energies.
may yield different kinetic energies, since different temperature
compute can subtract out different non-thermal components of velocity
and/or include different degrees of freedom (translational,
rotational, etc).
</P>
<P>The potential energy of the system <I>pe</I> will include contributions
from fixes if the <A HREF = "fix_modify.html">fix_modify thermo</A> option is set

7
doc/thermo_style.txt
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@ -155,9 +155,12 @@ change the attributes of this potential energy via the
The kinetic energy of the system {ke} is inferred from the temperature
of the system with 1/2 Kb T of energy for each degree of freedom.
Thus using different "compute commands"_compute.html for calculating
Thus, using different "compute commands"_compute.html for calculating
temperature, via the "thermo_modify temp"_thermo_modify.html command,
may yield different kinetic energies.
may yield different kinetic energies, since different temperature
compute can subtract out different non-thermal components of velocity
and/or include different degrees of freedom (translational,
rotational, etc).
The potential energy of the system {pe} will include contributions
from fixes if the "fix_modify thermo"_fix_modify.html option is set