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/. 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.