Applications of LAMMPS Software

LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) is an open-source software package developed by Sandia National Laboratories for molecular dynamics simulations. LAMMPS uses MPI to implement multi-machine parallel computing. LAMMPS provides the empirical potential function corresponding to the atoms in the periodic table. And it can perform molecular dynamics simulations corresponding to the actual system, such as calculating the lattice constant of metal aluminum, or the density of water, and the obtained results are consistent with experiments. On the other hand, a variety of model potential functions are also provided, and LAMMPS can be used for coarse-grained simulations, such as simulating the properties of polymer chains based on particle-spring models. As a utility package, LAMMPS employs many well-established optimization algorithms. Based on these algorithms, LAMMPS can simulate particles in liquids, ensembles of solids and vapors, as well as all-atom, polymer, biological, metallic, granular, and coarse-grained systems with different force fields and boundary conditions. LAMMPS software can be used to establish atomic/mesoscopic/continuous scale matter systems, and to simulate their properties under thermal, mechanical, and chemical conditions.

Our Services

LAMMPS can be built and run on a laptop or desktop, but is designed for parallel computers. On the LAMMPS software platform, CD ComputaBio can provide customers with particle simulation services in liquid state, particle simulation in solid state, or particle ensemble simulation in gaseous state.

Particle and Model Types

The types of particles and simulations we provided are listed as follows:

  • Atoms
  • Coarse-grained particles (e.g., bead-spring polymers)
  • United-atom polymers or organic molecules
  • All-atom polymers, organic molecules, proteins, DNA
  • Metals
  • Granular materials
  • Coarse-grained mesoscale models
  • Finite-size spherical and ellipsoidal particles
  • Finite-size line segment (2d) and triangle (3d) particles
  • Finite-size rounded polygons (2d) and polyhedra (3d) particles
  • Point dipole particles
  • Particles with magnetic spin
  • Rigid collections of n particles

The Features of LAMMPS Software

  • LAMMPS is a classical molecular dynamics code focused on material modeling.
  • LAMMPS has the potential for use in solid-state materials (metals, semiconductors) and soft matter (biomolecules, polymers) and in coarse-grained or mesoscopic systems. It can be used to simulate atoms, or more generally, as a parallel particle simulator at atomic, meso, or continuous scales.
  • LAMMPS runs on a single processor or in parallel using message passing techniques and spatial decomposition of the simulation domain. Many of its models have versions that offer accelerated performance on CPU, GPU, and Intel Xeon Phis.

Our Capabilities

We can simulate thousands or even millions of atoms and molecules, which are often used to simulate particles in liquids, ensembles of solids, and vapors, and can also use different force fields and boundary conditions to simulate all atoms, polymers, biological, metallic, granular and coarsening systems.

* For Research Use Only.