fix nve/dot command
fix ID group-ID nve/dot
- ID, group-ID are documented in fix command
- nve/dot = style name of this fix command
fix 1 all nve/dot
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.