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compute_temp_drude.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>
</CENTER>
<HR>
<H3>compute temp/drude command
</H3>
<P><B>Syntax:</B>
</P>
<PRE>compute ID group-ID temp/drude
</PRE>
<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
<LI>temp/drude = style name of this compute command
</UL>
<P><B>Examples:</B>
</P>
<PRE>compute TDRUDE all temp/drude
</PRE>
<P><B>Description:</B>
</P>
<P>Define a computation that calculates the temperature based on the
center-of-mass velocities of pairs of Drude cores and Drude particles,
bonded by springs. This compute is designed to be used with the
<A HREF = "tutorial_drude.html">thermalized Drude oscillator model</A>. Polarizable
models in LAMMPS are described in <A HREF = "Section_howto.html#howto_25">this
Section</A>.
</P>
<P>Specifically, this compute enables calculation of the temperature of
the Drude particles in relative coordinates with respect to their
cores.
</P>
<P><B>Output info:</B>
</P>
<P>This compute calculates a global scalar (the temperature) and a global
vector of length 6 (KE tensor), which can be accessed by indices 1-6.
These values can be used by any command that uses global scalar or
vector values from a compute as input. See <A HREF = "Section_howto.html#howto_15">this
section</A> for an overview of LAMMPS output
options.
</P>
<P>The scalar value calculated by this compute is "intensive". The
vector are "extensive".
</P>
<P>The scalar value will be in temperature <A HREF = "units.html">units</A>. The
vector values will be in energy <A HREF = "units.html">units</A>.
</P>
<P><B>Restrictions:</B>
</P>
<P>The number of core-Drude pairs contributing to the temperature is
assumed to be constant for the duration of the run.
</P>
<P><B>Related commands:</B> none
</P>
<P><B>Default:</B> none
</P>
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