Kan-Ju Lin

LAMMPS stands for "Large-scale Atomic/Molecular Massively Parallel Simulator", which is a molecular dynamics simulation package distributed by National Sandia Lab. LAMMPS incorporate MPI so it could run in parallel or on single processor.

The reason that I chose LAMMPS to simulate my ionomers for several reasons:

1. It could run coarse-grained/united-atom simulations - LAMMPS includes many widely used empirical potentials.
2. All codes are written in C++, so I am able to go into the code and do modification - the dihedral potential that I use for my ionomers are not included in the potentials LAMMPS provides. So I modified a similar potential in LAMMPS to describe the dihedral interactions.
3. Maintained and developed by experts - This is the most important. LAMMPS has a newer version almost every year. Many new useful functions/features are added and useful force fields are incorporated. It also has an very active mail-list.

To keep LAMMPS a simple and fast simulator, LAMMPS does not help you post-process data. This is very different from other MD package like Gromacs or NAMD, which performs analyses of your simulation. Because it doesn't have a GUI interface, so LAMMPS won't visualize your simulation either. There are a few tools that allow you to do some pre/post-process, but I found it is much easier to do analyses in my own C++ codes.

To know more specifics about LAMMPS, the official website has all you need to know, and is always up-to-date.