LAMMPS Examples & Potentials Text Viewer

Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO) potential for hydrocarbons. Demonstrates reactive molecular dynamics with bond breaking/forming.

Atomic Multipole Optimized Energetics for Biomolecular Applications (AMOEBA) force field examples for water and proteins.

Axilrod-Teller-Muto potential example demonstrating three-body interactions in noble gas systems.

Demonstrates various load balancing strategies for parallel simulations. Essential for efficient multi-processor runs.

Rigid body particles with complex shapes. Demonstrates mechanics of finite-size particles with rotational degrees of freedom.

CHARMM force field with force switching for biomolecular simulations. Standard protocol for protein simulations.

Correction maps (CMAP) for dihedral angles in protein force fields. Improves backbone conformations.

Colloidal particle simulations with complex interactions. Models suspensions and soft matter systems.

Box-shaped particles simulation using ASPHERE package. Demonstrates non-spherical rigid body dynamics.

Dimer particles simulation using ASPHERE package. Two-particle rigid body dynamics.

Ellipsoidal particles simulation using ASPHERE package. Non-spherical particle dynamics.

Line particles simulation using ASPHERE package. One-dimensional rigid bodies.

Triangular particles simulation using ASPHERE package. Two-dimensional rigid bodies.

Star-shaped particles simulation using ASPHERE package. Complex rigid body shapes.

Poly particles simulation using ASPHERE package. Multiple rigid body configurations.

Flat membrane simulation using ASPHERE package. Membrane dynamics and deformation.

Vesicle simulation using ASPHERE package. Spherical membrane dynamics.

Bonded particle model impact simulations. Studies impact mechanics and fracture.

Bonded particle model plasticity simulations. Studies plastic deformation and yield.

Bonded particle model Poisson's ratio calculations. Mechanical property determination.

Bonded particle model pouring simulations. Granular flow with cohesive particles.

Charge optimized many-body (COMB) potential for metals and ceramics. Handles charge transfer and many-body effects.

Use of fix controller as a thermostat. Advanced temperature control methods.

Core/shell model using CORESHELL package. Models polarizable ions and materials.

Fracture mechanics and crack propagation simulations. Studies material failure and crack growth.

Thin film deposition and growth processes. Simulates material deposition onto substrates.

Systems with dipolar interactions and electrostatic effects. Models magnetic and electric dipoles.

Dreiding force field for organic molecules and polymers. Generic force field for diverse chemical systems.

Embedded ion method (EIM) for ionic crystals and compounds. Models ionic systems with embedding.

Gay-Berne and RE-squared potentials for ellipsoidal particles. Models liquid crystals and anisotropic particles.

Fast Inertial Relaxation Engine (FIRE) minimization algorithm. Advanced optimization for complex energy landscapes.

Fluid flow simulations including Couette and Poiseuille flow. Studies fluid dynamics and rheology.

Friction and tribological simulations. Studies sliding interfaces and wear mechanisms.

Grimmer-Jalali-Farago (GJF) integrator examples. Advanced integration methods.

Granular material simulations including pouring, heating, and compaction. Models discrete particle systems.

Use of fix wall/region/gran as boundary on granular particles. Complex boundary conditions.

Grid-based operations and analysis. Spatial binning and field calculations.

Hugoniostat method for shock wave simulations. Studies high-pressure shock physics.

Global and local hyperdynamics of diffusion on Pt surface. Accelerated dynamics methods.

Nanoindentation simulations for mechanical testing. Models tip-sample interactions and hardness.

Use of potentials from the OpenKIM Repository. Standardized interatomic models.

Monte Carlo features via fix gcmc, widom and other commands. Grand canonical and insertion methods.

Use of the MDI package and MolSSI MDI code coupling library. Multi-code simulations.

Modified Embedded Atom Method (MEAM) for metals and alloys. Advanced many-body potential for metallurgy.

Multi-state MEAM potential examples. Advanced metallurgical modeling.

Melting and crystallization processes. Studies phase transitions and nucleation.

Mesh-based operations and geometry handling. Complex geometric structures.

Self-assembly of surfactants into micelles. Models amphiphilic systems and aggregation.

Energy minimization techniques and algorithms. Essential for structure optimization.

Machine learning interatomic potentials. Modern ML-based force fields and training.

JAX-based machine learning interatomic potentials. Modern ML framework integration.

Multi-Scale Shock Technique (MSST) shock dynamics. Alternative shock wave method.

Multi-scale modeling techniques combining different levels of theory. Bridges length and time scales.

Use of non-bonded 3-body harmonic pair style. Three-body interactions without bonds.

Nudged Elastic Band (NEB) method for transition state finding. Studies reaction pathways and barriers.

Non-equilibrium MD of 2d sheared system. Transport properties and flow studies.

Numerical differentiation methods. Force calculation and verification techniques.

Flow around two voids in a 2d channel. Fluid dynamics with complex geometries.

Peridynamics method for continuum mechanics with fracture. Non-local continuum theory.

Protein and peptide molecular dynamics simulations. Studies biomolecular structure and dynamics.

Particle pouring and packing simulations. Studies granular flow and jamming transitions.

Parallel Replica Dynamics for rare event simulations. Accelerates long-timescale processes.

Using embedded Python in a LAMMPS input script. Scripting and automation.

Charge equilibration (QEq) methods for dynamic charges. Models charge transfer and polarization.

Reactive Force Field (ReaxFF) for chemical reactions. Models bond breaking/forming and chemistry.

Computing radial and angle distribution functions for water. Structural analysis methods.

Relative resolution integration methods. Advanced time integration techniques.

Examples for the replicate command. System replication and scaling.

Use of rerun and read_dump commands. Post-processing and trajectory analysis.

Rigid body dynamics and constraints. Maintains rigid molecular structures during simulation.

Shear deformation and mechanical testing. Studies plastic flow and mechanical properties.

Spectral Neighbor Analysis Potential (SNAP) machine learning potential. Modern ML-based interatomic potential.

Stochastic Rotation Dynamics (SRD) for mesoscale hydrodynamics. Couples particles with fluid.

Steinhardt order parameters for crystal structure analysis. Local structure identification.

Use of Streitz/Mintmire potential with charge equilibration. Variable charge methods.

Removing binned rigid body motion from binned stress profile. Advanced stress analysis.

Temperature Accelerated Dynamics (TAD) for rare events. Boost method for long-timescale processes.

Template-based molecular systems. Molecular construction and templating.

Tersoff potential for covalent systems like silicon and carbon. Many-body bond-order potential.

Three-body potentials including Stillinger-Weber and Vashishta. Captures angular dependencies.

Track interactions in LJ melt. Monitor particle interactions and dynamics.

Simulations in triclinic unit cells with arbitrary lattice vectors. Handles complex crystal structures.

Two-temperature model for electron-phonon coupling. Metal heating and thermal transport.

Vashishta potential for ceramics and semiconductors. Three-body potential for complex materials.

Voronoi tesselation via compute voronoi/atom command. Spatial analysis and structure.

Wall interactions and boundary conditions. Various wall types and interactions.

YAML-based configuration examples. Modern configuration and input formats.

Examples of how to use LAMMPS as a library. Integration with other codes and applications.

Compute diffusion coefficients via several methods. Transport property calculations.

Calculate elastic constants and mechanical properties. Essential for materials characterization.

Compute thermal conductivity for LJ and water via fix ehex. Heat transport methods.

Compute thermal conductivity via several methods. Comprehensive heat transport analysis.

Using LAMMPS in a Monte Carlo mode to relax the energy of a system in a input script loop.

LATTE quantum code integration examples. Density functional tight-binding calculations.

PySCF quantum code integration examples. Python-based quantum chemistry calculations.

NWChem quantum code integration examples. High-performance computational chemistry.

Spin dynamics in iron systems. Magnetic behavior of iron lattices.

Spin dynamics in nickel systems. Magnetic properties of nickel lattices.

Spin dynamics in bismuth ferrite (BiFeO3). Multiferroic material properties.

Spin dynamics in cobalt FCC structure. Face-centered cubic cobalt magnetism.

Spin dynamics in cobalt HCP structure. Hexagonal close-packed cobalt magnetism.

Examples that run the same simulation in lj, real, metal units. Unit system demonstrations.

Compute viscosity via several methods. Comprehensive viscosity analysis techniques.

RHEO Poiseuille flow simulation. Channel flow using smoothed particle hydrodynamics.

RHEO oxidation process simulation. Reactive fluid dynamics.

RHEO ice cubes melting simulation. Phase change dynamics.

RHEO Taylor-Green vortex simulation. Turbulence and vorticity dynamics.

RHEO balloon inflation simulation. Membrane mechanics and deformation.

RHEO dam break simulation. Free surface flow dynamics.

Package example for addtorque functionality. Apply torques to particles.

AGNI neural network potential examples. Machine learning interatomic potentials.

Alchemy package for free energy calculations. Thermodynamic integration methods.

ATC thermal coupling examples. Heat transfer between atomistic and continuum regions.

ATC elastic coupling examples. Mechanical coupling between atomistic and continuum regions.

ATC Hardy stress calculations. Hardy stress formulation for multiscale coupling.

ATC fluid coupling examples. Fluid dynamics with atomistic-continuum coupling.

ATC two-temperature model examples. Electron-phonon coupling with continuum regions.

oxDNA coarse-grained DNA model examples in real units. Basic DNA duplex simulations.

oxDNA2 improved coarse-grained DNA model in real units. Advanced DNA simulations.

oxRNA2 coarse-grained RNA model in real units. RNA duplex simulations.

oxDNA coarse-grained DNA model examples in LJ units. Reduced unit simulations.

oxDNA2 improved coarse-grained DNA model in LJ units. Reduced unit simulations.

oxRNA2 coarse-grained RNA model in LJ units. RNA duplex simulations.

Collective variables package for enhanced sampling. Biased molecular dynamics.

Drude oscillator model for polarizable force fields. Electronic polarization effects.

Electron Force Field (eFF) for quantum effects. Electronic degrees of freedom.

Electrode package for electrochemical simulations. Constant potential methods.

Free Energy Perturbation (FEP) package. Thermodynamic cycle calculations.

High-dimensional neural network potentials. Advanced ML interatomic potentials.

Phonon calculation package. Vibrational properties and lattice dynamics.

Path Integral Molecular Dynamics. Quantum nuclear effects and tunneling.

PLUMED integration for enhanced sampling. Metadynamics and collective variables.

Quantum Thermal Bath methods. Quantum effects in thermostats.

Reaction package for bond breaking/forming. Dynamic bond topology changes.

ReaxFF CHO system examples. Carbon-hydrogen-oxygen reactive chemistry.

ReaxFF RDX explosive examples. Reactive dynamics of explosive materials.

ReaxFF water system examples. Reactive water chemistry and dissociation.

ReaxFF zinc hydroxide examples. Metal-oxide reactive chemistry.