LAMMPSin

LAMMPS, which stands for Large-scale Atomic/Molecular Massively Parallel Simulator, is a classical molecular dynamics code with a focus on materials modeling. It has potentials for solid-state materials (metals, semiconductors) and soft matter (biomolecules, polymers) and coarse-grained or mesoscopic systems. LAMMPS can run on single processors or in parallel using message-passing techniques and a spatial-decomposition of the simulation domain. This allows it to scale to thousands of processors for very large problems.

The code is open-source and is released under the GNU Public License. It is written in C++ and uses the Message Passing Interface (MPI) for parallel communication. LAMMPS is widely used in both academic and industrial research, particularly in the fields of materials science, chemistry, and physics.

LAMMPS includes a variety of force fields and interatomic potentials, such as Lennard-Jones, EAM, Tersoff, and REBO. It also supports a wide range of boundary conditions, including periodic, fixed, and shrink-wrapping. The code is designed to be highly efficient and can handle systems with millions of atoms.

In addition to its core molecular dynamics capabilities, LAMMPS also includes features for Monte Carlo simulations, rigid body dynamics, and coarse-grained molecular dynamics. It also has tools for visualization and analysis of simulation results. The code is actively developed and maintained, with a large user community that contributes to its ongoing development.