LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Commands

fix nvt/manifold/rattle command

Syntax:

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

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 USER-MANIFOLD package. It is only enabled if LAMMPS was built with that package. See the Build package doc page for more info.


Related commands:

fix nve/manifold/rattle, fix manifoldforce Default: every = 0


(Andersen) Andersen, J. Comp. Phys. 52, 24, (1983).

(Paquay) Paquay and Kusters, Biophys. J., 110, 6, (2016). preprint available at arXiv:1411.3019.