# fix nvt/manifold/rattle command

## Syntax

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

-   ID, group-ID are documented in [fix](fix) command

-   nvt/manifold/rattle = style name of this fix command

-   tol = tolerance to which Newton iteration must converge

-   maxit = maximum number of iterations to perform

-   manifold = name of the manifold

-   manifold-args = parameters for the manifold

-   one or more keyword/value pairs may be appended

        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

## Examples

``` LAMMPS
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)
[(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
the [Howto manifold](Howto_manifold) doc page.

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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). None of the [fix_modify](fix_modify) options are
relevant to this fix. No global or per-atom quantities are stored by
this fix for access by various [output commands](Howto_output). No
parameter of this fix can be used with the *start/stop* keywords of the
[run](run) command. This fix is not invoked during [energy
minimization](minimize).

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## Restrictions

This fix is part of the MANIFOLD package. It is only enabled if LAMMPS
was built with that package. See the [Build package](Build_package) page
for more info.

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## Related commands

[fix nve/manifold/rattle](fix_nvt_manifold_rattle), [fix
manifoldforce](fix_manifoldforce) **Default:** every = 0

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::: {#Andersen2}
**(Andersen)** Andersen, J. Comp. Phys. 52, 24, (1983).
:::

::: {#Paquay3}
**(Paquay)** Paquay and Kusters, Biophys. J., 110, 6, (2016). preprint
available at [arXiv:1411.3019](https://arxiv.org/abs/1411.3019/)\_.
:::