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compute_coord_atom.html
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Sat, Nov 30, 10:47
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rLAMMPS lammps
compute_coord_atom.html
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<HTML>
<CENTER><A
HREF =
"http://lammps.sandia.gov"
>
LAMMPS WWW Site
</A>
-
<A
HREF =
"Manual.html"
>
LAMMPS Documentation
</A>
-
<A
HREF =
"Section_commands.html#comm"
>
LAMMPS Commands
</A>
</CENTER>
<HR>
<H3>
compute coord/atom command
</H3>
<P><B>
Syntax:
</B>
</P>
<PRE>
compute ID group-ID coord/atom cutoff
</PRE>
<UL><LI>
ID, group-ID are documented in
<A
HREF =
"compute.html"
>
compute
</A>
command
<LI>
coord/atom = style name of this compute command
<LI>
cutoff = distance within which to count coordination neighbors (distance units)
</UL>
<P><B>
Examples:
</B>
</P>
<PRE>
compute 1 all coord/atom 2.0
</PRE>
<P><B>
Description:
</B>
</P>
<P>
Define a computation that calculates the coordination number for each
atom in a group. This can be output via the
<A
HREF =
"dump.html"
>
dump custom
</A>
command.
</P>
<P>
The coordination number is defined as the number of neighbor atoms
within the specified cutoff distance from the central atom.
</P>
<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
is dumped). Thus it can be inefficient to compute/dump this quantity
too frequently or to have multiple compute/dump commands, each of a
<I>
coord/atom
</I>
style.
</P>
<P><B>
Restrictions:
</B>
none
</P>
<P><B>
Related commands:
</B>
none
</P>
<P><B>
Default:
</B>
none
</P>
</HTML>
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