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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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<H3>fix nvt/asphere command
</H3>
<P><B>Syntax:</B>
</P>
<PRE>fix ID group-ID nvt/asphere Tstart Tstop Tdamp keyword value ...
</PRE>
<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
<LI>nvt/asphere = style name of this fix command
<LI>Tstart,Tstop = desired temperature at start/end of run
<LI>Tdamp = temperature damping parameter (time units)
<LI>zero or more keyword/value pairs may be appended to the args
<LI>keyword = <I>drag</I>
<PRE> <I>drag</I> value = drag factor added to thermostat (0.0 = no drag)
</PRE>
</UL>
<P><B>Examples:</B>
</P>
<PRE>fix 1 all nvt/asphere 300.0 300.0 100.0
fix 1 all nvt/asphere 300.0 300.0 100.0 drag 0.2
</PRE>
<P><B>Description:</B>
</P>
<P>Perform constant NVT integration to update positions, velocities,
and angular velocities each timestep for aspherical or ellipsoidal
particles in the group using a Nose/Hoover temperature thermostat.
V is volume; T is temperature. This creates a system trajectory
consistent with the canonical ensemble.
</P>
<P>The desired temperature at each timestep is a ramped value during the
run from <I>Tstart</I> to <I>Tstop</I>. The <A HREF = "run.html">run</A> command documents
how to make the ramping take place across multiple runs. The <I>Tdamp</I>
parameter is specified in time units and determines how rapidly the
temperature is relaxed. For example, a value of 100.0 means to relax
the temperature in a timespan of (roughly) 100 time units (tau or
fmsec or psec - see the <A HREF = "units.html">units</A> command).
</P>
<P>In some cases (e.g. for solids) the temperature of the system can
oscillate undesirably when a Nose/Hoover thermostat is applied. The
optional <I>drag</I> keyword will damp these oscillations, although it
alters the Nose/Hoover equations. A value of 0.0 (no drag) leaves the
Nose/Hoover formalism unchanged. A non-zero value adds a drag term;
the larger the value specified, the greater the damping effect.
Performing a short run and monitoring the temperature is the best way
to determine if the drag term is working. Typically a value between
0.2 to 2.0 is sufficient to damp oscillations after a few periods.
</P>
<P>This fix computes a temperature each timestep. To do this, the fix
creates its own compute of style "temp/asphere", as if this command
had been issued:
</P>
<PRE>compute fix-ID_temp group-ID temp/asphere
</PRE>
<P>See the <A HREF = "compute_temp_asphere.html">compute temp/asphere</A> command for
details. Note that the ID of the new compute is the fix-ID with
underscore + "temp" appended and the group for the new compute is
the same as the fix group.
</P>
<P>Note that this is NOT the compute used by thermodynamic output (see
the <A HREF = "thermo_style.html">thermo_style</A> command) with ID = <I>thermo_temp</I>.
This means you can change the attributes of this fix's temperature
(e.g. its degrees-of-freedom) via the
<A HREF = "compute_modify.html">compute_modify</A> command or print this temperature
during thermodyanmic output via the <A HREF = "thermo_style.html">thermo_style
custom</A> command using the appropriate compute-ID.
It also means that changing attributes of <I>thermo_temp</I> will have no
effect on this fix. Alternatively, you can directly assign a new
compute (for calculating temeperature) that you have defined to this
fix via the <A HREF = "fix_modify.html">fix_modify</A> command.
</P>
<P>This fix makes a contribution to the potential energy of the system
that can be included in thermodynamic output of potential energy using
the <A HREF = "fix_modify.html">fix_modify energy</A> option. The contribution can
also be printed by itself via the keyword <I>f_fix-ID</I> in the
<A HREF = "thermo_style.html">thermo_style custom</A> command.
</P>
<P><B>Restrictions:</B>
</P>
<P>Can only be used if LAMMPS was built with the "asphere" package.
</P>
<P>The final Tstop cannot be 0.0 since it would make the target T = 0.0
at some timestep during the simulation which is not allowed in
the Nose/Hoover formulation.
</P>
<P><B>Related commands:</B>
</P>
<P><A HREF = "fix_nvt.html">fix nvt</A>, <A HREF = "fix_nve_asphere.html">fix nve_asphere</A>, <A HREF = "fix_npt_asphere.html">fix
npt_asphere</A>, <A HREF = "fix_modify.html">fix_modify</A>
</P>
<P><B>Default:</B>
</P>
<P>The keyword defaults are drag = 0.0.
</P>
</HTML>
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