lammps/doc/fix_temp_berendsen.txt

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fix temp/berendsen command :h3

[Syntax:]

fix ID group-ID temp/berendsen Tstart Tstop Tdamp :pre

ID, group-ID are documented in "fix"_fix.html command
temp/berendsen = style name of this fix command
Tstart,Tstop = desired temperature at start/end of run
Tdamp = temperature damping parameter (time units) :ul

[Examples:]

fix 1 all temp/berendsen 300.0 300.0 100.0 :pre

[Description:]

Reset the temperature of a group of atoms by using a Berendsen
thermostat "(Berendsen)"_#Berendsen, which rescales their velocities
every timestep.

The thermostat is applied to only the translational degrees of freedom
for the particles, which is an important consideration if extended
spherical or aspherical particles which have rotational degrees of
freedom are being thermostatted with this fix.  The translational
degrees of freedom can also have a bias velocity removed from them
before thermostatting takes place; see the description below.

The desired temperature at each timestep is a ramped value during the
run from {Tstart} to {Tstop}.  The {Tdamp} 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
"units"_units.html command).

IMPORTANT NOTE: Unlike the "fix nvt"_fix_nvt.html command which
performs Nose/Hoover thermostatting AND time integration, this fix
does NOT perform time integration.  It only modifies velocities to
effect thermostatting.  Thus you must use a separate time integration
fix, like "fix nve"_fix_nve.html to actually update the positions of
atoms using the modified velocities.  Likewise, this fix should not
normally be used on atoms that also have their temperature controlled
by another fix - e.g. by "fix nvt"_fix_nvt.html or "fix
langevin"_fix_langevin.html commands.

See "this howto section"_Section_howto.html#4_16 of the manual for a
discussion of different ways to compute temperature and perform
thermostatting.

This fix computes a temperature each timestep.  To do this, the fix
creates its own compute of style "temp", as if this command had been
issued:

compute fix-ID_temp group-ID temp :pre

See the "compute temp"_compute_temp.html command for details.  Note
that the ID of the new compute is the fix-ID + underscore + "temp",
and the group for the new compute is the same as the fix group.

Note that this is NOT the compute used by thermodynamic output (see
the "thermo_style"_thermo_style.html command) with ID = {thermo_temp}.
This means you can change the attributes of this fix's temperature
(e.g. its degrees-of-freedom) via the
"compute_modify"_compute_modify.html command or print this temperature
during thermodynamic output via the "thermo_style
custom"_thermo_style.html command using the appropriate compute-ID.
It also means that changing attributes of {thermo_temp} will have no
effect on this fix.

Like other fixes that perform thermostatting, this fix can be used
with "compute commands"_compute.html that calculate a temperature
after removing a "bias" from the atom velocities.  E.g. removing the
center-of-mass velocity from a group of atoms or only calculating
temperature on the x-component of velocity or only calculating
temperature for atoms in a geometric region.  This is not done by
default, but only if the "fix_modify"_fix_modify.html command is used
to assign a temperature compute to this fix that includes such a bias
term.  See the doc pages for individual "compute
commands"_compute.html to determine which ones include a bias.  In
this case, the thermostat works in the following manner: the current
temperature is calculated taking the bias into account, bias is
removed from each atom, thermostatting is performed on the remaining
thermal degrees of freedom, and the bias is added back in.

[Restart, fix_modify, output, run start/stop, minimize info:]

No information about this fix is written to "binary restart
files"_restart.html.

The "fix_modify"_fix_modify.html {temp} option is supported by this
fix.  You can use it to assign a temperature "compute"_compute.html
you have defined to this fix which will be used in its thermostatting
procedure, as described above.  For consistency, the group used by
this fix and by the compute should be the same.

No global scalar or vector or per-atom quantities are stored by this
fix for access by various "output commands"_Section_howto.html#4_15.

This fix can ramp its target temperature over multiple runs, using the
{start} and {stop} keywords of the "run"_run.html command.  See the
"run"_run.html command for details of how to do this.

This fix is not invoked during "energy minimization"_minimize.html.

[Restrictions:] none

[Related commands:]

"fix nve"_fix_nve.html, "fix nvt"_fix_nvt.html, "fix
temp/rescale"_fix_temp_rescale.html, "fix langevin"_fix_langevin.html,
"fix_modify"_fix_modify.html, "compute temp"_compute_temp.html,
"fix press/berendsen"_fix_press_berendsen.html

[Default:] none

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:link(Berendsen)

[(Berendsen)] Berendsen, Postma, van Gunsteren, DiNola, Haak, J Chem
Phys, 81, 3684 (1984).