\(\renewcommand{\AA}{\text{Å}}\)

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 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.