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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13794 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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sjplimp 2015-07-30 13:54:29 +00:00
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7
doc/doc2/compute_temp_cs.html
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@ -44,7 +44,7 @@ temp/rescale</A>, <A HREF = "fix_nh.html">fix npt</A>, etc.
respective group IDs, which can be defined using the
<A HREF = "group.html">group</A> command. The number of atoms in the two groups
must be the same and there should be one bond defined between a pair
of atoms in the two groups.
of atoms in the two groups.
</P>
<P>The temperature is calculated by the formula KE = dim/2 N k T, where
KE = total kinetic energy of the group of atoms (sum of 1/2 m v^2),
@ -52,7 +52,10 @@ dim = 2 or 3 = dimensionality of the simulation, N = number of atoms
in the group, k = Boltzmann constant, and T = temperature. Note that
the velocity of each core or shell atom used in the KE calculation is
the velocity of the center-of-mass (COM) of the core/shell pair the
atom is part of.
atom is part of. Note that atoms that are not core or shell particles
are also included in the temperature calculation (if they are in the
specified group-ID); they contribute to the total kinetic energy in
the usual way.
</P>
<P>A kinetic energy tensor, stored as a 6-element vector, is also
calculated by this compute for use in the computation of a pressure