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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/sllod/eff command
</H3>
<P><B>Syntax:</B>
</P>
<PRE>fix ID group-ID nvt/sllod/eff keyword value ...
</PRE>
<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
<LI>nvt/sllod/eff = style name of this fix command
<LI>additional thermostat related keyword/value pairs from the <A HREF = "fix_nh_eff.html">fix nvt/eff</A> command can be appended
</UL>
<P><B>Examples:</B>
</P>
<PRE>fix 1 all nvt/sllod/eff temp 300.0 300.0 0.1
fix 1 all nvt/sllod/eff temp 300.0 300.0 0.1 drag 0.2
</PRE>
<P><B>Description:</B>
</P>
<P>Perform constant NVT integration to update positions and velocities
each timestep for nuclei and electrons in the group for the <A HREF = "pair_eff.html">electron
force field</A> model, 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 operation of this fix is exactly like that described by the <A HREF = "fix_nvt_sllod.html">fix
nvt/sllod</A> command, except that the radius and
radial velocity of electrons are also updated and thermostatted.
Likewise the temperature calculated by the fix, using the compute it
creates (as discussed in the <A HREF = "fix_nh.html">fix nvt, npt, and nph</A> doc
page), is performed with a <A HREF = "compute_temp_deform_eff.html">compute
temp/deform/eff</A> commmand that includes
the eFF contribution to the temperature from the electron radial
velocity.
</P>
<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
</P>
<P>This fix writes the state of the Nose/Hoover thermostat to <A HREF = "restart.html">binary
restart files</A>. See the <A HREF = "read_restart.html">read_restart</A>
command for info on how to re-specify a fix in an input script that
reads a restart file, so that the operation of the fix continues in an
uninterrupted fashion.
</P>
<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> option is supported by this
fix. You can use it to assign a <A HREF = "compute.html">compute</A> you have
defined to this fix which will be used in its thermostatting
procedure.
</P>
<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
fix to add the energy change induced by Nose/Hoover thermostatting to
the system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
output</A>.
</P>
<P>This fix computes the same global scalar and global vector of
quantities as does the <A HREF = "fix_nh_eff.html">fix nvt/eff</A> command.
</P>
<P>This fix can ramp its target temperature over multiple runs, using the
<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command. See the
<A HREF = "run.html">run</A> command for details of how to do this.
</P>
<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
</P>
<P><B>Restrictions:</B>
</P>
<P>This fix is part of the USER-EFF package. It is only enabled if
LAMMPS was built with that package. See the <A HREF = "Section_start.html#start_3">Making
LAMMPS</A> section for more info.
</P>
<P>This fix works best without Nose-Hoover chain thermostats, i.e. using
tchain = 1. Setting tchain to larger values can result in poor
equilibration.
</P>
<P><B>Related commands:</B>
</P>
<P><A HREF = "fix_nve_eff.html">fix nve/eff</A>, <A HREF = "fix_nh_eff.html">fix nvt/eff</A>, <A HREF = "fix_langevin_eff.html">fix
langevin/eff</A>, <A HREF = "fix_nvt_sllod.html">fix
nvt/sllod</A>, <A HREF = "fix_modify.html">fix_modify</A>, <A HREF = "compute_temp_deform_eff.html">compute
temp/deform/eff</A>
</P>
<P><B>Default:</B>
</P>
<P>Same as <A HREF = "fix_nh_eff.html">fix nvt/eff</A>, except tchain = 1.
</P>
<HR>
<A NAME = "Tuckerman"></A>
<P><B>(Tuckerman)</B> Tuckerman, Mundy, Balasubramanian, Klein, J Chem Phys,
106, 5615 (1997).
</P>
</HTML>
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