diff --git a/doc/src/Intro_features.rst b/doc/src/Intro_features.rst index 9e776c0127..09f48635d6 100644 --- a/doc/src/Intro_features.rst +++ b/doc/src/Intro_features.rst @@ -74,10 +74,11 @@ Interatomic potentials (force fields) :doc:`improper style `, :doc:`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 `, :doc:`core/shell model `, :doc:`Drude dipole model ` * 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 `_ of potentials via the :doc:`kim command ` * 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