We're looking for a summer student to work on implementing ReaxFF in
LAMMPS. ReaxFF is a very general reactive force field that includes
charge equilibration and bond-order interactions. It was developed by Adri
van Duin in Bill Goddard's group at Caltech.
We have a starting point for the LAMMPS implementation: ReaxFF is
implemented in another Sandia parallel MD code called GRASP, where ReaxFF is
a Fortran library derived from the original Caltech code.
Skills and experience with the following would be helpful: MD and reactive
force fields, C++ and Fortran, the inner workings of LAMMPS, and
writing/debugging solid software.
Summer students at Sandia enjoy a great summer climate, the New Mexico
outdoors, and a generous student salary. If you're interested, send an
email and resume to Aidan Thompson (athomps at sandia.gov) or Steve
Plimpton (sjplimp at sandia.gov).