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fix nve/dot command

Syntax:

fix ID group-ID nve/dot 

Examples:

fix 1 all nve/dot 

Description:

Apply a rigid-body integrator as described in (Davidchack) to a group of atoms, but without Langevin dynamics. This command performs Molecular dynamics (MD) via a velocity-Verlet algorithm and an evolution operator that rotates the quaternion degrees of freedom, similar to the scheme outlined in (Miller).

This command is the equivalent of the fix nve/dotc/langevin without damping and noise and can be used to determine the stability range in a NVE ensemble prior to using the Langevin-type DOTC-integrator (see also fix nve/dotc/langevin). The command is equivalent to the fix nve. The particles are always considered to have a finite size.

An example input file can be found in /examples/USER/cgdna/examples/duplex1/. A technical report with more information on this integrator can be found here.


Restrictions:

These pair styles can only be used if LAMMPS was built with the USER-CGDNA package and the MOLECULE and ASPHERE package. See the Making LAMMPS section for more info on packages.

Related commands:

fix nve/dotc/langevin, fix nve

Default: none


(Davidchack) R.L Davidchack, T.E. Ouldridge, and M.V. Tretyakov. J. Chem. Phys. 142, 144114 (2015).

(Miller) T. F. Miller III, M. Eleftheriou, P. Pattnaik, A. Ndirango, G. J. Martyna, J. Chem. Phys., 116, 8649-8659 (2002).