Homec4science
Diffusion lammps (lammm-devel) Browse

lammps/doc/src/fix_nve_dot.txt
c081d383d1c5lammm-devel

Last Change
Raw File

fix_nve_dot.txt
View Options

"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)
:line
fix nve/dot command :h3
[Syntax:]
fix ID group-ID nve/dot :pre
ID, group-ID are documented in "fix"_fix.html command :ulb,l
nve/dot = style name of this fix command :l
:ule
[Examples:]
fix 1 all nve/dot :pre
[Description:]
Apply a rigid-body integrator as described in "(Davidchack)"_#Davidchack1
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)"_#Miller1.
This command is the equivalent of the "fix nve/dotc/langevin"_fix_nve_dotc_langevin.html
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"_fix_nve_dotc_langevin.html).
The command is equivalent to the "fix nve"_fix_nve.html.
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"_PDF/USER-CGDNA-overview.pdf.
:line
[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_start.html#start_3 section for more info on packages.
[Related commands:]
"fix nve/dotc/langevin"_fix_nve_dotc_langevin.html, "fix nve"_fix_nve.html
[Default:] none
:line
:link(Davidchack1)
[(Davidchack)] R.L Davidchack, T.E. Ouldridge, and M.V. Tretyakov. J. Chem. Phys. 142, 144114 (2015).
:link(Miller1)
[(Miller)] T. F. Miller III, M. Eleftheriou, P. Pattnaik, A. Ndirango, G. J. Martyna, J. Chem. Phys., 116, 8649-8659 (2002).
c4science · Help