LAMMPS Atomistic Plugin

Features & Capabilities

Force-field based molecular simulations of bulk, interfacial and transport properties of liquid, solid, or gaseous systems. LAMMPS handles a variety of boundary conditions and is suitable for any atomic, poly­meric, biological, metallic, or granular system.

Summary

LAMMPS integrates Newton’s equations of motion for collections of atoms, molecules, or macroscopic particles that interact via short- or long-range forces with a variety of boundary conditions. Force fields supported include Amber, CHARMM, Dreiding, Embedded Atom potentials and Class2 force fields as well as user-defined force fields. Key features are the use of efficient long-range corrections for partially charged systems, the RESPA multiple time-step integration and the treatment of nonorthorhombic and metallic systems.

LAMMPS performs structural optimization of the atomic positions and cell parameters as well as molecular dynamics calculations within NVE, NVT and NPT ensembles. Applications are manifold – researchers use LAMMPS to predict a variety of phenomena and properties such as diffusion of molecules in polymer matrices, solubility parameters and miscibility, surface adhesion, viscosity, friction, density (and many others) for inorganic and organic systems.

LAMMPS runs efficiently on single-processor desktop or laptop machines, but is also designed for parallel computers, hence it can model systems with only a few particles up to millions or billions.

References

1. J. Plimpton, 1995. J. Comput. Phys, 117, pp. 1-19.
2. J. Plimpton, R. Pollock, M. Stevens, 1997. Proc. of the 8th SIAM Conference on Parallel Processing for Scientific Computing, Minneapolis.
3. Sandia Labs website: http://lammps.sandia.gov/