fix nve/dot command

Syntax

fix ID group-ID nve/dot

• ID, group-ID are documented in fix command

• nve/dot = style name of this fix command

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/. Further details of the implementation and stability of the integrator are contained in (Henrich). The preprint version of the article 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 Build package doc page for more info.

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).

(Henrich) O. Henrich, Y. A. Gutierrez-Fosado, T. Curk, T. E. Ouldridge, Eur. Phys. J. E 41, 57 (2018).