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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1721 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2008-04-07 15:58:34 +00:00
parent 1108e91261
commit bd543a2b75
4 changed files with 16 additions and 8 deletions
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8
doc/compute_centro_atom.html
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@ -39,10 +39,10 @@ in the specified compute group.
</P> </P>
<CENTER><IMG SRC = "Eqs/centro_symmetry.jpg"> <CENTER><IMG SRC = "Eqs/centro_symmetry.jpg">
</CENTER> </CENTER>
<P>where the 12 nearest neighbors are found and Ri and Ri+6 are the <P>where the 12 nearest neighbors are found (for fcc lattices) and Ri and
vectors from the central atom to the opposite pair of nearest Ri+6 are the vectors from the central atom to the opposite pair of
neighbors. Atoms not in the group are included in the 12 neighbors nearest neighbors. Atoms not in the group are included in the 12
used in this calculation. neighbors used in this calculation.
</P> </P>
<P>The neighbor list needed to compute this quantity is constructed each <P>The neighbor list needed to compute this quantity is constructed each
time the calculation is performed (i.e. each time a snapshot of atoms time the calculation is performed (i.e. each time a snapshot of atoms

8
doc/compute_centro_atom.txt
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@ -36,10 +36,10 @@ This parameter is computed using the following formula from
:c,image(Eqs/centro_symmetry.jpg) :c,image(Eqs/centro_symmetry.jpg)
where the 12 nearest neighbors are found and Ri and Ri+6 are the where the 12 nearest neighbors are found (for fcc lattices) and Ri and
vectors from the central atom to the opposite pair of nearest Ri+6 are the vectors from the central atom to the opposite pair of
neighbors. Atoms not in the group are included in the 12 neighbors nearest neighbors. Atoms not in the group are included in the 12
used in this calculation. neighbors used in this calculation.
The neighbor list needed to compute this quantity is constructed each The neighbor list needed to compute this quantity is constructed each
time the calculation is performed (i.e. each time a snapshot of atoms time the calculation is performed (i.e. each time a snapshot of atoms

4
doc/compute_temp_asphere.html
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@ -85,6 +85,10 @@ computed correctly. If needed, the subtracted degrees-of-freedom can
be altered using the <I>extra</I> option of the be altered using the <I>extra</I> option of the
<A HREF = "compute_modify.html">compute_modify</A> command. <A HREF = "compute_modify.html">compute_modify</A> command.
</P> </P>
<P>See <A HREF = "Section_howto.html#4_16">this howto section</A> of the manual for a
discussion of different ways to compute temperature and perform
thermostatting.
</P>
<P><B>Output info:</B> <P><B>Output info:</B>
</P> </P>
<P>The scalar value calculated by this compute is "intensive", meaning it <P>The scalar value calculated by this compute is "intensive", meaning it

4
doc/compute_temp_asphere.txt
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@ -82,6 +82,10 @@ computed correctly. If needed, the subtracted degrees-of-freedom can
be altered using the {extra} option of the be altered using the {extra} option of the
"compute_modify"_compute_modify.html command. "compute_modify"_compute_modify.html command.
See "this howto section"_Section_howto.html#4_16 of the manual for a
discussion of different ways to compute temperature and perform
thermostatting.
[Output info:] [Output info:]
The scalar value calculated by this compute is "intensive", meaning it The scalar value calculated by this compute is "intensive", meaning it