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: