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