The MedeA-LAMMPS module provides flexible calculation setup and analysis capabilities to unlock the power of LAMMPS.
LAMMPS is the leading forcefield-based molecular dynamics code in the world today. Developed at Sandia National Laboratories by Dr. Steve Plimpton and his team, LAMMPS focuses on the efficient execution of computational tasks.


Key Benefits of MedeA-LAMMPS

  • Hides the details of getting a molecule or solid and its associated forcefield parameters into the format needed by LAMMPS
  • Powerful flowchart interface lets you easily set up complex calculations
    • Flowcharts include stages that are computational–minimization, NVT dynamics, NPT dynamics, etc. – as well as those that manipulate or build structures, such as
      setting the density to that computed by a previous stage or building a larger box
      of fluid
    • Any number of stages can be chained together to perform a detailed,
      reproducible calculation. For example, you may wish initially equilibrate the system, then adjust the pressure, and finally run a long simulation to extract properties
    • Flow charts from any previous calculation can be edited and run again, on the same molecules or a different ones
  • Automatic analysis of the results, including graphs, fitting to appropriate forms, and statistical analysis
  • Quick verification of all final and intermediate results through the web interface
  • Works with the JobServer and TaskServer to run your calculations on the
    appropriate hardware, centralizing the results
  • Integrated with MedeA-Forcefield for advanced forcefield handling and assignment

Computational characteristics:

  • Uses the LAMMPS forcefield engine for high performance on any computer from a scalar workstation to a massively parallel cluster
  • Provides access to the core capabilities of LAMMPS: minimization and molecular dynamics
  • Built in analysis of standard properties, such as density, volume, and energies
  • Visualization of trajectories
  • Custom stages where you can directly add LAMMPS commands to handle applications not covered in the interface.
  • Compatible with any forcefield handled by MedeA-Forcefield, including your own
    forcefield as long as it is in the format handled by MedeA-Forcefield