75 lines
2.1 KiB
ReStructuredText
75 lines
2.1 KiB
ReStructuredText
.. index:: fix nve/dot
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fix nve/dot command
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===================
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Syntax
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""""""
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.. code-block:: LAMMPS
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fix ID group-ID nve/dot
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* ID, group-ID are documented in :doc:`fix <fix>` command
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* nve/dot = style name of this fix command
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Examples
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""""""""
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.. code-block:: LAMMPS
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fix 1 all nve/dot
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Description
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"""""""""""
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Apply a rigid-body integrator as described in :ref:`(Davidchack) <Davidchack4>`
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to a group of atoms, but without Langevin dynamics.
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This command performs Molecular dynamics (MD)
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via a velocity-Verlet algorithm and an evolution operator that rotates
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the quaternion degrees of freedom, similar to the scheme outlined in :ref:`(Miller) <Miller4>`.
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This command is the equivalent of the :doc:`fix nve/dotc/langevin <fix_nve_dotc_langevin>`
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without damping and noise and can be used to determine the stability range
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in a NVE ensemble prior to using the Langevin-type DOTC-integrator
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(see also :doc:`fix nve/dotc/langevin <fix_nve_dotc_langevin>`).
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The command is equivalent to the :doc:`fix nve <fix_nve>`.
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The particles are always considered to have a finite size.
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An example input file can be found in /examples/PACKAGES/cgdna/examples/duplex1/.
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Further details of the implementation and stability of the integrator are contained in :ref:`(Henrich) <Henrich4>`.
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The preprint version of the article can be found `here <PDF/CG-DNA.pdf>`_.
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----------
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Restrictions
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""""""""""""
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These pair styles can only be used if LAMMPS was built with the
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:ref:`CG-DNA <PKG-CG-DNA>` package and the MOLECULE and ASPHERE package.
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See the :doc:`Build package <Build_package>` page for more info.
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Related commands
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""""""""""""""""
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:doc:`fix nve/dotc/langevin <fix_nve_dotc_langevin>`, :doc:`fix nve <fix_nve>`
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Default
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"""""""
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none
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----------
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.. _Davidchack4:
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**(Davidchack)** R.L Davidchack, T.E. Ouldridge, and M.V. Tretyakov. J. Chem. Phys. 142, 144114 (2015).
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.. _Miller4:
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**(Miller)** T. F. Miller III, M. Eleftheriou, P. Pattnaik, A. Ndirango, G. J. Martyna, J. Chem. Phys., 116, 8649-8659 (2002).
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.. _Henrich4:
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**(Henrich)** O. Henrich, Y. A. Gutierrez-Fosado, T. Curk, T. E. Ouldridge, Eur. Phys. J. E 41, 57 (2018).
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