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lammps/doc/src/fix_nvt_manifold_rattle.txt
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fix_nvt_manifold_rattle.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 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)"_#Andersen time integrator of "fix nve/manifold/rattle"_fix_nve_manifold_rattle.html "(Paquay)"_#Paquay 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
:line
[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.
:line
[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.
Only use this with {min_style hftn} or {min_style quickmin}. If not, the constraints
will not be satisfied very well at all. A warning is generated if the {min_style} is
incompatible but no error.
:line
[Related commands:]
"fix nve/manifold/rattle"_fix_nvt_manifold_rattle.html, "fix manifoldforce"_fix_manifoldforce.html
[Default:] every = 0
:line
:link(Andersen)
[(Andersen)] Andersen, J. Comp. Phys. 52, 24, (1983).
:link(Paquay)
[(Paquay)] Paquay and Kusters, Biophys. J., 110, ???, (2016), to be published,
preprint available at "arXiv:1411.3019"_http://arxiv.org/abs/1411.3019/.
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