"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)

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fix nvt/manifold/rattle command :h3

[Syntax:]

fix ID group-ID nvt/manifold/rattle tol maxit manifold manifold-args keyword value ... :pre

ID, group-ID are documented in "fix"_fix.html command :ulb,l
nvt/manifold/rattle = style name of this fix command  :l
tol = tolerance to which Newton iteration must converge :l
maxit = maximum number of iterations to perform :l
manifold = name of the manifold :l
manifold-args = parameters for the manifold :l
one or more keyword/value pairs may be appended :l
keyword = {temp} or {tchain} or {every}
  {temp} values = Tstart Tstop Tdamp
    Tstart, Tstop = external temperature at start/end of run
    Tdamp = temperature damping parameter (time units)
  {tchain} value = N
    N = length of thermostat chain (1 = single thermostat)
  {every} value = N
    N = print info about iteration every N steps. N = 0 means no output :pre


:ule

[Examples:]

fix 1 all nvt/manifold/rattle 1e-4 10 cylinder 3.0 temp 1.0 1.0 10.0

[Description:]

This fix combines the RATTLE-based "(Andersen)"_#Andersen2 time integrator of "fix nve/manifold/rattle"_fix_nve_manifold_rattle.html "(Paquay)"_#Paquay3 with a Nose-Hoover-chain thermostat to sample the
canonical ensemble of particles constrained to a curved surface (manifold). This sampling does suffer from discretization bias of O(dt).
For a list of currently supported manifolds and their parameters, see "manifolds"_manifolds.html

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

No information about this fix is written to "binary restart
files"_restart.html.  None of the "fix_modify"_fix_modify.html options
are relevant to this fix.  No global or per-atom quantities are stored
by this fix for access by various "output
commands"_Section_howto.html#howto_15.  No parameter of this fix can
be used with the {start/stop} keywords of the "run"_run.html command.
This fix is not invoked during "energy minimization"_minimize.html.

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[Restrictions:]

This fix is part of the USER-MANIFOLD 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.

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[Related commands:]

"fix nve/manifold/rattle"_fix_nvt_manifold_rattle.html, "fix manifoldforce"_fix_manifoldforce.html
[Default:] every = 0

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:link(Andersen2)
[(Andersen)] Andersen, J. Comp. Phys. 52, 24, (1983).

:link(Paquay3)
[(Paquay)] Paquay and Kusters, Biophys. J., 110, 6, (2016).
preprint available at "arXiv:1411.3019"_http://arxiv.org/abs/1411.3019/.

