FYI - two new features in LAMMPS you may be
interested in. See the lammps.sandia.gov/bug.html
page for details:
a) nudged elastic band (NEB) capability,
running in multi-replica mode via
new neb and fix neb commands
b) a coarse-grained solvent can now
be modeled via stochastic rotation dynamics (SRD)
via a new fix srd command
Steve