forked from lijiext/lammps
49 lines
1.3 KiB
HTML
49 lines
1.3 KiB
HTML
<HTML>
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<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>
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</CENTER>
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<HR>
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<H3>compute coord/atom command
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</H3>
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<P><B>Syntax:</B>
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</P>
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<PRE>compute ID group-ID coord/atom cutoff
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</PRE>
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<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
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<LI>coord/atom = style name of this compute command
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<LI>cutoff = distance within which to count coordination neighbors (distance units)
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</UL>
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<P><B>Examples:</B>
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</P>
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<PRE>compute 1 all coord/atom 2.0
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</PRE>
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<P><B>Description:</B>
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</P>
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<P>Define a computation that calculates the coordination number for each
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atom in a group.
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</P>
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<P>The coordination number is defined as the number of neighbor atoms
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within the specified cutoff distance from the central atom. Atoms not
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in the group are included in the coordination number of atoms in the
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group.
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</P>
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<P>The neighbor list needed to compute this quantity is constructed each
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time the calculation is performed (i.e. each time a snapshot of atoms
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is dumped). Thus it can be inefficient to compute/dump this quantity
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too frequently or to have multiple compute/dump commands, each of a
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<I>coord/atom</I> style.
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</P>
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<P><B>Restrictions:</B> none
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</P>
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<P><B>Related commands:</B> none
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</P>
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<P><B>Default:</B> none
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</P>
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</HTML>
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