Wish List for LAMMPS

These are new features we'd like to eventually add to LAMMPS. Some are being actively worked on; some are not due to lack of time, funding, or interested users; others we're not sure how to even tackle at this point.

Some of the features list a contact person. Feel free to send them an email if you are interested in the feature as a co-developer or future user.

You can contact the core developers regarding features without a contact name, or to add your wish to the list.

Core/shell model (Mike Chandross, Sandia, mechand at sandia.gov)

This is a zero-order model for polarization effects. It is being implemented as a pair style.

GAP potentials (Aidan Thompson, Sandia, athomps at sandia.gov)

These are highly accurate, expensive potentials, fitted to quantum mechanical data. We plan to link to them via the QUIP MD program and its GAP implementation.

Enhanced granular models (Christoph Kloss, JKU, Christoph.Kloss at jku.at)

Christoph has developed the add-on LIGGGHTS package which extends the granular capabilities in LAMMPS in a variety of ways. We're working to more tightly integrate LAMMPS with LIGGGHTS and considereing what new features to add in the future. A small working group on this topic has formed, so please join if you are interested in using LAMMPS for granular materials modeling.

Coupling to finite elements for stress-strain (Reese Jones, Sandia, rjones at sandia.gov)

The group at Sandia who wrote and released the atom-to-continuum USER-ATC package for coupling LAMMPS to a finite-element solver for thermal problems is also working on extending the finite-element portion of the package so LAMMPS could be coupled to a continuum stress/strain deformation solver or other kinds of PDE continuum effects.

MGPT potential (Jaime Marian, LLNL, marian1 at llnl.gov)

These are potentials originally developed by John Moriarty at LLNL.

Long-range solvers (Paul Crozier, Sandia, pscrozi at sandia.gov)

Various alternative long-range Coulombic solvers are being examined to see how they would work within LAMMPS: Wolf method, smoothed PPPM, multi-level summation (MSM), ACE (multipole like), Gaussian-split Ewald, etc.

Long-range point-dipole solver, (Mark Stevens, Sandia, msteve at sandia.gov)

A point-dipole force field with a cutoff is in LAMMPS, and we have code for a version that includes the long-range damping terms, but the long-range dipole-dipole solver (Ewald or PPPM) still remains to be done, as well as NVT/NPT integrators.

Long-range Coulombics via Ewald and PPPM for triclinic boxes

LAMMPS currently does not allow use of PPPM for non-orthogonal boxes (triclinic). AMBER does this with PME; we need to learn how.

Direct Simulation Monte Carlo - DSMC, (Paul Crozier, Sandia, pscrozi at sandia.gov)

DSMC is a discrete low-density fluid model, which can be computed in a MD-like style. LAMMPS has an initial pair_dsmc pair style, which computes the basic rules for DSMC collisions. But many more DSMC options, such as boundary conditions and surface models, could be added to the code.