505 lines
14 KiB
ReStructuredText
505 lines
14 KiB
ReStructuredText
Available Packages
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==================
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This is the list of packages included in LAMMPS. The link for each
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package name gives more details.
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Packages are supported by either the LAMMPS developers or the
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contributing authors and written in a syntax and style consistent with
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the rest of LAMMPS.
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The "Examples" column is a subdirectory in the examples directory of the
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distribution which has one or more input scripts that use the package.
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E.g. ``peptide`` refers to the ``examples/peptide`` directory; ``PACKAGES/atc`` refers
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to the ``examples/PACKAGES/atc`` directory. The "Lib" column indicates``
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whether an extra library is needed to build and use the package:
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* no = no library
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* sys = system library: you likely have it on your machine
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* int = internal library: provided with LAMMPS, but you may need to build it
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* ext = external library: you will need to download and install it on your machine
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.. list-table::
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:header-rows: 1
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:widths: 20 20 30 25 5
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* - Package
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- Description
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- Doc page
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- Examples
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- Lib
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* - :ref:`ADIOS <PKG-ADIOS>`
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- dump output via ADIOS
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- :doc:`dump adios <dump_adios>`
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- ``PACKAGES/adios``
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- ext
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* - :ref:`AMOEBA <PKG-AMOEBA>`
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- AMOEBA and HIPPO force fields
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- :doc:`AMOEBA and HIPPO howto <Howto_amoeba>`
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- amoeba
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- no
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* - :ref:`APIP <PKG-APIP>`
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- adaptive-precision interatomic potentials
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- :doc:`Howto APIP <Howto_apip>`
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- ``PACKAGES/apip``
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- ext
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* - :ref:`ASPHERE <PKG-ASPHERE>`
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- aspherical particle models
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- :doc:`Howto spherical <Howto_spherical>`
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- ellipse
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- no
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* - :ref:`ATC <PKG-ATC>`
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- Atom-to-Continuum coupling
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- :doc:`fix atc <fix_atc>`
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- ``PACKAGES/atc``
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- int
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* - :ref:`AWPMD <PKG-AWPMD>`
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- wave packet MD
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- :doc:`pair_style awpmd/cut <pair_awpmd>`
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- ``PACKAGES/awpmd``
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- int
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* - :ref:`BOCS <PKG-BOCS>`
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- BOCS bottom up coarse graining
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- :doc:`fix bocs <fix_bocs>`
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- ``PACKAGES/bocs``
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- no
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* - :ref:`BODY <PKG-BODY>`
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- body-style particles
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- :doc:`Howto body <Howto_body>`
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- body
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- no
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* - :ref:`BPM <PKG-BPM>`
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- bonded particle models
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- :doc:`Howto bpm <Howto_bpm>`
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- bpm
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- no
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* - :ref:`BROWNIAN <PKG-BROWNIAN>`
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- Brownian dynamics, self-propelled particles
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- :doc:`fix brownian <fix_brownian>`, :doc:`fix propel/self <fix_propel_self>`
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- ``PACKAGES/brownian``
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- no
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* - :ref:`CG-DNA <PKG-CG-DNA>`
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- coarse-grained DNA force fields
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- ``src/CG-DNA/README``
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- ``PACKAGES/cgdna``
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- no
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* - :ref:`CG-SPICA <PKG-CG-SPICA>`
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- SPICA (SDK) coarse-graining model
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- :doc:`pair_style lj/spica <pair_spica>`
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- ``PACKAGES/cgspica``
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- no
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* - :ref:`CLASS2 <PKG-CLASS2>`
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- class 2 force fields
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- :doc:`pair_style lj/class2 <pair_class2>`
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- n/a
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- no
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* - :ref:`COLLOID <PKG-COLLOID>`
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- colloidal particles
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- :doc:`atom_style colloid <atom_style>`
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- colloid
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- no
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* - :ref:`COLVARS <PKG-COLVARS>`
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- `Colvars collective variables library <https://colvars.github.io/>`_
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- :doc:`fix colvars <fix_colvars>`
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- ``PACKAGES/colvars``
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- int
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* - :ref:`COMPRESS <PKG-COMPRESS>`
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- I/O compression
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- :doc:`dump \*/gz <dump>`
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- n/a
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- sys
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* - :ref:`CORESHELL <PKG-CORESHELL>`
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- adiabatic core/shell model
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- :doc:`Howto coreshell <Howto_coreshell>`
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- coreshell
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- no
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* - :ref:`DIELECTRIC <PKG-DIELECTRIC>`
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- dielectric boundary solvers and force styles
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- :doc:`compute efield/atom <compute_efield_atom>`
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- ``PACKAGES/dielectric``
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- no
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* - :ref:`DIFFRACTION <PKG-DIFFRACTION>`
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- virtual x-ray and electron diffraction
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- :doc:`compute xrd <compute_xrd>`
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- ``PACKAGES/diffraction``
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- no
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* - :ref:`DIPOLE <PKG-DIPOLE>`
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- point dipole particles
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- :doc:`pair_style lj/.../dipole <pair_dipole>`
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- dipole
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- no
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* - :ref:`DPD-BASIC <PKG-DPD-BASIC>`
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- basic DPD models
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- :doc:`pair_styles dpd <pair_dpd>` :doc:`dpd/ext <pair_dpd_ext>`
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- ``PACKAGES/dpd-basic``
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- no
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* - :ref:`DPD-MESO <PKG-DPD-MESO>`
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- mesoscale DPD models
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- :doc:`pair_style edpd <pair_mesodpd>`
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- ``PACKAGES/dpd-meso``
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- no
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* - :ref:`DPD-REACT <PKG-DPD-REACT>`
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- reactive dissipative particle dynamics
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- ``src/DPD-REACT/README``
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- ``PACKAGES/dpd-react``
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- no
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* - :ref:`DPD-SMOOTH <PKG-DPD-SMOOTH>`
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- smoothed dissipative particle dynamics
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- ``src/DPD-SMOOTH/README``
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- ``PACKAGES/dpd-smooth``
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- no
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* - :ref:`DRUDE <PKG-DRUDE>`
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- Drude oscillators
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- :doc:`Howto drude <Howto_drude>`
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- ``PACKAGES/drude``
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- no
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* - :ref:`EFF <PKG-EFF>`
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- electron force field
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- :doc:`pair_style eff/cut <pair_eff>`
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- ``PACKAGES/eff``
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- no
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* - :ref:`ELECTRODE <PKG-ELECTRODE>`
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- electrode charges to match potential
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- :doc:`fix electrode/conp <fix_electrode>`
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- ``PACKAGES/electrode``
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- no
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* - :ref:`EXTRA-COMMAND <PKG-EXTRA-COMMAND>`
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- additional command styles
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- :doc:`general commands <Commands_all>`
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- n/a
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- no
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* - :ref:`EXTRA-COMPUTE <PKG-EXTRA-COMPUTE>`
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- additional compute styles
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- :doc:`compute <compute>`
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- n/a
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- no
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* - :ref:`EXTRA-DUMP <PKG-EXTRA-DUMP>`
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- additional dump styles
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- :doc:`dump <dump>`
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- n/a
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- no
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* - :ref:`EXTRA-FIX <PKG-EXTRA-FIX>`
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- additional fix styles
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- :doc:`fix <fix>`
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- n/a
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- no
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* - :ref:`EXTRA-MOLECULE <PKG-EXTRA-MOLECULE>`
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- additional molecular styles
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- :doc:`molecular styles <Commands_bond>`
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- n/a
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- no
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* - :ref:`EXTRA-PAIR <PKG-EXTRA-PAIR>`
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- additional pair styles
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- :doc:`pair_style <pair_style>`
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- n/a
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- no
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* - :ref:`FEP <PKG-FEP>`
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- free energy perturbation
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- :doc:`compute fep <compute_fep>`
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- ``PACKAGES/fep``
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- no
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* - :ref:`GPU <PKG-GPU>`
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- GPU-enabled styles
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- :doc:`Section gpu <Speed_gpu>`
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- `Benchmarks <https://www.lammps.org/bench.html>`_
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- int
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* - :ref:`GRANULAR <PKG-GRANULAR>`
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- granular systems
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- :doc:`Howto granular <Howto_granular>`
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- pour
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- no
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* - :ref:`H5MD <PKG-H5MD>`
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- dump output via HDF5
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- :doc:`dump h5md <dump_h5md>`
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- n/a
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- ext
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* - :ref:`INTEL <PKG-INTEL>`
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- optimized Intel CPU and KNL styles
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- :doc:`Speed intel <Speed_intel>`
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- `Benchmarks <https://www.lammps.org/bench.html>`_
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- no
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* - :ref:`INTERLAYER <PKG-INTERLAYER>`
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- Inter-layer pair potentials
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- :doc:`several pair styles <Commands_pair>`
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- ``PACKAGES/interlayer``
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- no
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* - :ref:`KIM <PKG-KIM>`
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- OpenKIM wrapper
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- :doc:`pair_style kim <pair_kim>`
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- kim
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- ext
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* - :ref:`KOKKOS <PKG-KOKKOS>`
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- Kokkos-enabled styles
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- :doc:`Speed kokkos <Speed_kokkos>`
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- `Benchmarks <https://www.lammps.org/bench.html>`_
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- no
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* - :ref:`KSPACE <PKG-KSPACE>`
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- long-range Coulombic solvers
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- :doc:`kspace_style <kspace_style>`
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- peptide
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- no
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* - :ref:`LATBOLTZ <PKG-LATBOLTZ>`
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- Lattice Boltzmann fluid
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- :doc:`fix lb/fluid <fix_lb_fluid>`
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- ``PACKAGES/latboltz``
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- no
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* - :ref:`LEPTON <PKG-LEPTON>`
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- evaluate strings as potential function
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- :doc:`pair_style lepton <pair_lepton>`
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- ``PACKAGES/lepton``
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- int
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* - :ref:`MACHDYN <PKG-MACHDYN>`
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- smoothed Mach dynamics
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- `SMD User Guide <PDF/MACHDYN_LAMMPS_userguide.pdf>`_
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- ``PACKAGES/machdyn``
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- ext
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* - :ref:`MANIFOLD <PKG-MANIFOLD>`
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- motion on 2d surfaces
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- :doc:`fix manifoldforce <fix_manifoldforce>`
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- ``PACKAGES/manifold``
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- no
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* - :ref:`MANYBODY <PKG-MANYBODY>`
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- many-body potentials
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- :doc:`pair_style tersoff <pair_tersoff>`
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- shear
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- no
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* - :ref:`MC <PKG-MC>`
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- Monte Carlo options
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- :doc:`fix gcmc <fix_gcmc>`
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- n/a
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- no
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* - :ref:`MDI <PKG-MDI>`
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- client-server code coupling
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- :doc:`MDI Howto <Howto_mdi>`
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- ``PACKAGES/mdi``
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- ext
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* - :ref:`MEAM <PKG-MEAM>`
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- modified EAM potential (C++)
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- :doc:`pair_style meam <pair_meam>`
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- meam
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- no
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* - :ref:`MESONT <PKG-MESONT>`
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- mesoscopic tubular potential model
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- pair styles :doc:`mesocnt <pair_mesocnt>`
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- ``PACKAGES/mesont``
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- no
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* - :ref:`MGPT <PKG-MGPT>`
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- fast MGPT multi-ion potentials
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- :doc:`pair_style mgpt <pair_mgpt>`
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- ``PACKAGES/mgpt``
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- no
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* - :ref:`MISC <PKG-MISC>`
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- miscellaneous single-file commands
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- n/a
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- no
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- no
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* - :ref:`ML-HDNNP <PKG-ML-HDNNP>`
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- High-dimensional neural network potentials
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- :doc:`pair_style hdnnp <pair_hdnnp>`
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- ``PACKAGES/hdnnp``
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- ext
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* - :ref:`ML-IAP <PKG-ML-IAP>`
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- multiple machine learning potentials
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- :doc:`pair_style mliap <pair_mliap>`
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- mliap
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- no
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* - :ref:`ML-PACE <PKG-ML-PACE>`
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- Atomic Cluster Expansion potential
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- :doc:`pair pace <pair_pace>`
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- ``PACKAGES/pace``
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- ext
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* - :ref:`ML-POD <PKG-ML-POD>`
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- Proper orthogonal decomposition potentials
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- :doc:`pair pod <pair_pod>`
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- pod
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- ext
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* - :ref:`ML-QUIP <PKG-ML-QUIP>`
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- QUIP/libatoms interface
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- :doc:`pair_style quip <pair_quip>`
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- ``PACKAGES/quip``
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- ext
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* - :ref:`ML-RANN <PKG-ML-RANN>`
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- Pair style for RANN potentials
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- :doc:`pair rann <pair_rann>`
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- ``PACKAGES/rann``
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- no
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* - :ref:`ML-SNAP <PKG-ML-SNAP>`
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- quantum-fitted potential
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- :doc:`pair_style snap <pair_snap>`
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- snap
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- no
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* - :ref:`ML-UF3 <PKG-ML-UF3>`
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- quantum-fitted ultra fast potentials
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- :doc:`pair_style uf3 <pair_uf3>`
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- ``PACKAGES/uf3``
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- no
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* - :ref:`MOFFF <PKG-MOFFF>`
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- styles for `MOF-FF <MOFplus_>`_ force field
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- :doc:`pair_style buck6d/coul/gauss <pair_buck6d_coul_gauss>`
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- ``PACKAGES/mofff``
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- no
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* - :ref:`MOLECULE <PKG-MOLECULE>`
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- molecular system force fields
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- :doc:`Howto bioFF <Howto_bioFF>`
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- peptide
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- no
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* - :ref:`MOLFILE <PKG-MOLFILE>`
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- `VMD <VMD_>`_ molfile plug-ins
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- :doc:`dump molfile <dump_molfile>`
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- n/a
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- ext
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* - :ref:`NETCDF <PKG-NETCDF>`
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- dump output via NetCDF
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- :doc:`dump netcdf <dump_netcdf>`
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- n/a
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- ext
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* - :ref:`OPENMP <PKG-OPENMP>`
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- OpenMP-enabled styles
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- :doc:`Speed omp <Speed_omp>`
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- `Benchmarks <https://www.lammps.org/bench.html>`_
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- no
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* - :ref:`OPT <PKG-OPT>`
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- optimized pair styles
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- :doc:`Speed opt <Speed_opt>`
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- `Benchmarks <https://www.lammps.org/bench.html>`_
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- no
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* - :ref:`ORIENT <PKG-ORIENT>`
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- fixes for orientation depended forces
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- :doc:`fix orient/* <fix_orient>`
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- ``PACKAGES/orient_eco``
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- no
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* - :ref:`PERI <PKG-PERI>`
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- Peridynamics models
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- :doc:`pair_style peri <pair_peri>`
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- peri
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- no
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* - :ref:`PHONON <PKG-PHONON>`
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- phonon dynamical matrix
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- :doc:`fix phonon <fix_phonon>`
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- ``PACKAGES/phonon``
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- no
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* - :ref:`PLUGIN <PKG-PLUGIN>`
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- Plugin loader command
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- :doc:`plugin <plugin>`
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- plugins
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- no
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* - :ref:`PLUMED <PKG-PLUMED>`
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- `PLUMED free energy library <https://www.plumed.org>`_
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- :doc:`fix plumed <fix_plumed>`
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- ``PACKAGES/plumed``
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- ext
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* - :ref:`POEMS <PKG-POEMS>`
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- coupled rigid body motion
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- :doc:`fix poems <fix_poems>`
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- rigid
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- int
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* - :ref:`PTM <PKG-PTM>`
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- Polyhedral Template Matching
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- :doc:`compute ptm/atom <compute_ptm_atom>`
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- n/a
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- no
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* - :ref:`PYTHON <PKG-PYTHON>`
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- embed Python code in an input script
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- :doc:`python <python>`
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- python
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- sys
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* - :ref:`QEQ <PKG-QEQ>`
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- QEq charge equilibration
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- :doc:`fix qeq <fix_qeq>`
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- qeq
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- no
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* - :ref:`QMMM <PKG-QMMM>`
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- QM/MM coupling
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- :doc:`fix qmmm <fix_qmmm>`
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- ``PACKAGES/qmmm``
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- ext
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* - :ref:`QTB <PKG-QTB>`
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- quantum nuclear effects
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- :doc:`fix qtb <fix_qtb>` :doc:`fix qbmsst <fix_qbmsst>`
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- qtb
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- no
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* - :ref:`RHEO <PKG-RHEO>`
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- reproducing hydrodynamics and elastic objects
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- :doc:`Howto rheo <Howto_rheo>`
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- rheo
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- no
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* - :ref:`REACTION <PKG-REACTION>`
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- chemical reactions in classical MD
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- :doc:`fix bond/react <fix_bond_react>`
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- ``PACKAGES/reaction``
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- no
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* - :ref:`REAXFF <PKG-REAXFF>`
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- ReaxFF potential (C/C++)
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- :doc:`pair_style reaxff <pair_reaxff>`
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- reax
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- no
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* - :ref:`REPLICA <PKG-REPLICA>`
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- multi-replica methods
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- :doc:`Howto replica <Howto_replica>`
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- tad
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- no
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* - :ref:`RIGID <PKG-RIGID>`
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- rigid bodies and constraints
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- :doc:`fix rigid <fix_rigid>`
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- rigid
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- no
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* - :ref:`SCAFACOS <PKG-SCAFACOS>`
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- wrapper for ScaFaCoS Kspace solver
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- :doc:`kspace_style scafacos <kspace_style>`
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- ``PACKAGES/scafacos``
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- ext
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* - :ref:`SHOCK <PKG-SHOCK>`
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- shock loading methods
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- :doc:`fix msst <fix_msst>`
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- n/a
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- no
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* - :ref:`SMTBQ <PKG-SMTBQ>`
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- second moment tight binding potentials
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- pair styles :doc:`smtbq <pair_smtbq>`, :doc:`smatb <pair_smatb>`
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- ``PACKAGES/smtbq``
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- no
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* - :ref:`SPH <PKG-SPH>`
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- smoothed particle hydrodynamics
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- `SPH User Guide <PDF/SPH_LAMMPS_userguide.pdf>`_
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- ``PACKAGES/sph``
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- no
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* - :ref:`SPIN <PKG-SPIN>`
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- magnetic atomic spin dynamics
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- :doc:`Howto spins <Howto_spins>`
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- SPIN
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- no
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* - :ref:`SRD <PKG-SRD>`
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- stochastic rotation dynamics
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- :doc:`fix srd <fix_srd>`
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- srd
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- no
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* - :ref:`TALLY <PKG-TALLY>`
|
|
- pairwise tally computes
|
|
- :doc:`compute XXX/tally <compute_tally>`
|
|
- ``PACKAGES/tally``
|
|
- no
|
|
* - :ref:`UEF <PKG-UEF>`
|
|
- extensional flow
|
|
- :doc:`fix nvt/uef <fix_nh_uef>`
|
|
- ``PACKAGES/uef``
|
|
- no
|
|
* - :ref:`VORONOI <PKG-VORONOI>`
|
|
- Voronoi tesselation
|
|
- :doc:`compute voronoi/atom <compute_voronoi_atom>`
|
|
- n/a
|
|
- ext
|
|
* - :ref:`VTK <PKG-VTK>`
|
|
- dump output via VTK
|
|
- :doc:`compute vtk <dump_vtk>`
|
|
- n/a
|
|
- ext
|
|
* - :ref:`YAFF <PKG-YAFF>`
|
|
- additional styles implemented in YAFF
|
|
- :doc:`angle_style cross <angle_cross>`
|
|
- ``PACKAGES/yaff``
|
|
- no
|
|
|
|
.. _MOFplus: https://www.mofplus.org/content/show/MOF-FF
|
|
.. _PLUMED: https://www.plumed.org
|
|
.. _VMD: https://www.ks.uiuc.edu/Research/vmd/
|