rattle command¶

Syntax¶

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

ID, group-ID are documented in 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¶

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) time integrator of fix nve/manifold/rattle (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 the Howto manifold doc page.

Restart, fix_modify, output, run start/stop, minimize info¶

No information about this fix is written to binary restart files. None of the 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. No parameter of this fix can be used with the start/stop keywords of the run command. This fix is not invoked during energy minimization.

Restrictions¶

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