104 lines
2.8 KiB
ReStructuredText
104 lines
2.8 KiB
ReStructuredText
.. index:: fix nvt/manifold/rattle
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fix nvt/manifold/rattle command
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===============================
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Syntax
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""""""
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.. parsed-literal::
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fix ID group-ID nvt/manifold/rattle tol maxit manifold manifold-args keyword value ...
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* ID, group-ID are documented in :doc:`fix <fix>` command
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* nvt/manifold/rattle = style name of this fix command
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* tol = tolerance to which Newton iteration must converge
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* maxit = maximum number of iterations to perform
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* manifold = name of the manifold
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* manifold-args = parameters for the manifold
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* one or more keyword/value pairs may be appended
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.. parsed-literal::
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keyword = *temp* or *tchain* or *every*
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*temp* values = Tstart Tstop Tdamp
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Tstart, Tstop = external temperature at start/end of run
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Tdamp = temperature damping parameter (time units)
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*tchain* value = N
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N = length of thermostat chain (1 = single thermostat)
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*every* value = N
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N = print info about iteration every N steps. N = 0 means no output
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Examples
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""""""""
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fix 1 all nvt/manifold/rattle 1e-4 10 cylinder 3.0 temp 1.0 1.0 10.0
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Description
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"""""""""""
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This fix combines the RATTLE-based :ref:`(Andersen) <Andersen2>` time
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integrator of :doc:`fix nve/manifold/rattle <fix_nve_manifold_rattle>`
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:ref:`(Paquay) <Paquay3>` with a Nose-Hoover-chain thermostat to sample the
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canonical ensemble of particles constrained to a curved surface
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(manifold). This sampling does suffer from discretization bias of
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O(dt). For a list of currently supported manifolds and their
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parameters, see the :doc:`Howto manifold <Howto_manifold>` doc page.
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----------
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**Restart, fix\_modify, output, run start/stop, minimize info:**
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No information about this fix is written to :doc:`binary restart files <restart>`. None of the :doc:`fix\_modify <fix_modify>` options
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are relevant to this fix. No global or per-atom quantities are stored
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by this fix for access by various :doc:`output commands <Howto_output>`.
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No parameter of this fix can be used with the *start/stop* keywords of
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the :doc:`run <run>` command. This fix is not invoked during :doc:`energy minimization <minimize>`.
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----------
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Restrictions
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""""""""""""
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This fix is part of the USER-MANIFOLD package. It is only enabled if
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LAMMPS was built with that package. See the :doc:`Build package <Build_package>` doc page for more info.
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----------
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Related commands
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""""""""""""""""
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:doc:`fix nve/manifold/rattle <fix_nvt_manifold_rattle>`, :doc:`fix manifoldforce <fix_manifoldforce>` **Default:** every = 0
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----------
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.. _Andersen2:
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**(Andersen)** Andersen, J. Comp. Phys. 52, 24, (1983).
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.. _Paquay3:
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**(Paquay)** Paquay and Kusters, Biophys. J., 110, 6, (2016).
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preprint available at `arXiv:1411.3019 <http://arxiv.org/abs/1411.3019/>`_.
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.. _lws: http://lammps.sandia.gov
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.. _ld: Manual.html
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.. _lc: Commands_all.html
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