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lammps/doc/src/fix_dpd_energy.txt
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fix_dpd_energy.txt
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"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)
:line
fix dpd/energy command :h3
[Syntax:]
fix ID group-ID dpd/energy :pre
ID, group-ID are documented in "fix"_fix.html command
dpd/energy = style name of this fix command :ul
[Examples:]
fix 1 all dpd/energy :pre
[Description:]
Perform constant energy dissipative particle dynamics (DPD-E)
integration. This fix updates the internal energies for particles in
the group at each timestep. It must be used in conjunction with a
deterministic integrator (e.g. "fix nve"_fix_nve.html) that updates
the particle positions and velocities.
For fix {dpd/energy}, the particle internal temperature is related to
the particle internal energy through a mesoparticle equation of state.
An additional fix must be specified that defines the equation of state
for each particle, e.g. "fix eos/cv"_fix_eos_cv.html.
This fix must be used with the "pair_style
dpd/fdt/energy"_pair_style.html command.
Note that numerous variants of DPD can be specified by choosing an
appropriate combination of the integrator and "pair_style
dpd/fdt/energy"_pair_style.html command. DPD under isoenergetic conditions
can be specified by using fix {dpd/energy}, fix {nve} and pair_style
{dpd/fdt/energy}. DPD under isoenthalpic conditions can
be specified by using fix {dpd/energy}, fix {nph} and pair_style
{dpd/fdt/energy}. Examples of each DPD variant are provided in the
examples/USER/dpd directory.
:line
[Restrictions:]
This command is part of the USER-DPD package. It is only enabled if
LAMMPS was built with that package. See the "Making
LAMMPS"_Section_start.html#start_3 section for more info.
This fix must be used with an additional fix that specifies time
integration, e.g. "fix nve"_fix_nve.html.
The fix {dpd/energy} requires the {dpd} "atom_style"_atom_style.html
to be used in order to properly account for the particle internal
energies and temperature.
The fix {dpd/energy} must be used with an additional fix that specifies the
mesoparticle equation of state for each particle.
[Related commands:]
"fix nve"_fix_nve.html "fix eos/cv"_fix_eos_cv.html
[Default:] none
:line
:link(Lisal1)
[(Lisal)] M. Lisal, J.K. Brennan, J. Bonet Avalos, "Dissipative
particle dynamics at isothermal, isobaric, isoenergetic, and
isoenthalpic conditions using Shardlow-like splitting algorithms.",
J. Chem. Phys., 135, 204105 (2011).
:link(Larentzos3)
[(Larentzos)] J.P. Larentzos, J.K. Brennan, J.D. Moore, and
W.D. Mattson, "LAMMPS Implementation of Constant Energy Dissipative
Particle Dynamics (DPD-E)", ARL-TR-6863, U.S. Army Research
Laboratory, Aberdeen Proving Ground, MD (2014).
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