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Minor tweaks to potentials

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Aidan Thompson
2023-01-20 18:43:36 -07:00
parent 3911f1e3ec
commit 7ce59e775a
1 changed files with 9 additions and 8 deletions
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17
doc/src/Intro_features.rst
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@ -74,10 +74,11 @@ Interatomic potentials (force fields)
:doc:`improper style <improper_style>`, :doc:`kspace style <kspace_style>`
commands)
* pairwise potentials: Lennard-Jones, Buckingham, Morse, Born-Mayer-Huggins, Yukawa, soft, class 2 (COMPASS), hydrogen bond, harmonic, gaussian, tabulated, scripted
* pairwise potentials: Lennard-Jones, Buckingham, Morse, Born-Mayer-Huggins, Yukawa, soft, Class II (COMPASS), hydrogen bond, harmonic, gaussian, tabulated, scripted
* charged pairwise potentials: Coulombic, point-dipole
* many-body potentials: EAM, Finnis/Sinclair EAM, modified EAM (MEAM), embedded ion method (EIM), EDIP, ADP, Stillinger-Weber, Tersoff, REBO, AIREBO, ReaxFF, COMB, Streitz-Mintmire, 3-body polymorphic, BOP, Vashishta
* machine learning potentials: SNAP, GAP, ACE, N2P2, ACE, RANN, POD, AGNI
* many-body potentials: EAM, Finnis/Sinclair, MEAM, MEAM+SW, EIM, EDIP, ADP, Stillinger-Weber, Tersoff, REBO, AIREBO, ReaxFF, COMB, Streitz-Mintmire, 3-body polymorphic, BOP, Vashishta
* machine learning potentials: ACE, AGNI, GAP, Behler-Parrinello (N2P2), POD, RANN
* interfaces to ML potentials distributed by external groups: ANI, ChIMES, DeepPot, HIPNN, MTP
* long-range interactions for charge, point-dipoles, and LJ dispersion: Ewald, Wolf, PPPM (similar to particle-mesh Ewald), MSM
* polarization models: :doc:`QEq <fix_qeq>`, :doc:`core/shell model <Howto_coreshell>`, :doc:`Drude dipole model <Howto_drude>`
* charge equilibration (QEq via dynamic, point, shielded, Slater methods)
@ -85,16 +86,16 @@ commands)
* mesoscopic potentials: granular, Peridynamics, SPH, mesoscopic tubular potential (MESONT)
* semi-empirical potentials: multi-ion generalized pseudopotential theory (MGPT), second moment tight binding + QEq (SMTB-Q), density functional tight-binding (LATTE)
* electron force field (eFF, AWPMD)
* bond potentials: harmonic, FENE, Morse, nonlinear, class 2, quartic (breakable), tabulated, scripted
* angle potentials: harmonic, CHARMM, cosine, cosine/squared, cosine/periodic, class 2 (COMPASS), tabulated, scripted
* dihedral potentials: harmonic, CHARMM, multi-harmonic, helix, class 2 (COMPASS), OPLS, tabulated, scripted
* improper potentials: harmonic, cvff, umbrella, class 2 (COMPASS), tabulated
* bond potentials: harmonic, FENE, Morse, nonlinear, Class II (COMPASS), quartic (breakable), tabulated, scripted
* angle potentials: harmonic, CHARMM, cosine, cosine/squared, cosine/periodic, Class II (COMPASS), tabulated, scripted
* dihedral potentials: harmonic, CHARMM, multi-harmonic, helix, Class II (COMPASS), OPLS, tabulated, scripted
* improper potentials: harmonic, cvff, umbrella, Class II (COMPASS), tabulated
* polymer potentials: all-atom, united-atom, bead-spring, breakable
* water potentials: TIP3P, TIP4P, SPC, SPC/E and variants
* interlayer potentials for graphene and analogues
* metal-organic framework potentials (QuickFF, MO-FF)
* implicit solvent potentials: hydrodynamic lubrication, Debye
* force-field compatibility with common CHARMM, AMBER, DREIDING, OPLS, GROMACS, COMPASS options
* force-field compatibility with CHARMM, AMBER, DREIDING, OPLS, GROMACS, Class II (COMPASS), UFF, ClayFF, DREIDING, INTERFACE
* access to the `OpenKIM Repository <https://openkim.org>`_ of potentials via the :doc:`kim command <kim_commands>`
* hybrid potentials: multiple pair, bond, angle, dihedral, improper potentials can be used in one simulation
* overlaid potentials: superposition of multiple pair potentials (including many-body) with optional scale factor