Section: Application Domains

Molecular Dynamics

Lammps is a classical molecular dynamics (MD) code created for simulating molecular and atomic systems such as proteins in solution, liquid-crystals, polymers, or zeolites. It was designed for distributed-memory parallel computers and runs on any parallel platform that supports the MPI message-passing library or on single-processor workstations. Lammps is mainly written in F90.

Lammps was originally developed as part of a 5-way DoE-sponsored CRADA collaboration between 3 industrial partners (Cray Research, Bristol-Myers Squibb, and Dupont) and 2 DoE laboratories (Sandia and Livermore). The code is freely available under the terms of a simple license agreement that allows you to use it for your own purposes, but not to distribute it further.

The integration of Lammps into our Problem Solving Environment Diet is in progress. Discussions are still taking place in order to make the LAMMPS service available through a web portal, on at least one cluster managed by the Sun Grid Engine batch scheduler.