LAMMPS WWW Site
LAMMPS Features
LAMMPS is a classical molecular dynamics code with the following
functionality:
- runs on a single processor or in parallel
- distributed-memory message-passing parallelism (MPI)
- spatial-decomposition of simulation domain for parallelism
- open-source distribution
- highly portable C++
- optional libraries needed: MPI and single-processor FFT
- in parallel, run one or multiple simulations simultaneously
- easy to extend with new features and functionality
- atoms, polymers, molecules, metals, granular particles, coarse-grained particles, ellipsoids, point-dipoles, or hybrid combinations of these
- pairwise potentials: Lennard-Jones, Buckingham, Morse, Yukawa, soft, class 2 (COMPASS), tabulated
- charged pairwise potentials: Coulombic, point-dipole
- manybody potentials: EAM, Finnis/Sinclair EAM, modified EAM (MEAM), Stillinger-Weber, Tersoff, AI-REBO
- coarse-grain potentials: granular, DPD, GayBerne, REsquared, colloidal
- bond potentials: harmonic, FENE, Morse, nonlinear, class 2, quartic (breakable)
- angle potentials: harmonic, CHARMM, cosine, cosine/squared, class 2 (COMPASS)
- dihedral potentials: harmonic, CHARMM, multi-harmonic, helix, class 2 (COMPASS), OPLS
- improper potentials: harmonic, cvff, class 2 (COMPASS)
- hybrid potentials: multiple pair, bond, angle, dihedral, improper potentials can be used in one simulation
- overlayed potentials: superposition of multiple pair potentials
- polymer potentials: all-atom, united-atom, bead-spring, breakable
- water potentials: TIP3P, TIP4P, SPC
- implicit solvent potentials: hydrodynamic lubrication, Debye
- long-range Coulombics and dispersion: Ewald, PPPM (similar to particle-mesh Ewald), Ewald/N for long-range Lennard-Jones
- CHARMM, AMBER, OPLS force-field compatibility
- 2d or 3d systems
- orthogonal or non-orthogonal (triclinic symmetry) simulation domains
- constant NVE, NVT, NPT, NPH integrators
- thermostatting options for groups and geometric regions of atoms
- pressure control via Nose/Hoover barostatting in 1 to 3 dimensions
- simulation box deformation (tensile and shear)
- harmonic (umbrella) constraint forces
- independent or coupled rigid body integration
- SHAKE bond and angle constraints
- walls of various kinds
- targeted molecular dynamics (TMD) constraints
- non-equilibrium molecular dynamics (NEMD)
- variety of additional boundary conditions and constraints
- velocity-Verlet integrator
- Brownian dynamics
- energy minimization via conjugate-gradient relaxation
- rRESPA hierarchical timestepping
- parallel tempering (replica exchange)
- run multiple independent simulations simultaneously
- log file of thermodynanmic info
- text dump files of atom coords, velocities, other per-atom quantities
- binary restart files
- per-atom quantities (energy, stress, centro-symmetry parameter, etc)
- user-defined system-wide (log file) or per-atom (dump file) calculations
- spatial and time averaging of per-atom quantities
- time averaging of system-wide quantities
- atom snapshots in native, XYZ, XTC, DCD formats
Our group has also written and released a separate toolkit called
Pizza.py which provides tools for doing setup, analysis,
plotting, and visualization for LAMMPS simulations. Pizza.py is
written in Python and is available for download from the
Pizza.py WWW site.
More details are given in the following sections of the LAMMPS
documentation: