Another FYI - I just added a new "couple"
directory to the LAMMPS distro, as a 23 Sept 10 patch,
which has some examples of using LAMMPS as
a library from a driver code which also couples to
another code. If you want to couple MD to other kinds of
models, hopefully these examples will illlustrate how
to do it with LAMMPS.
a) MD + kinetic MC for a simple grain growth application
in the presence of strain - this uses SPPARKS as the KMC
code - the coupling strategy is to alternate back-and-forth
between the 2 codes
b) classical MD with quantum DFT forces - this uses
Quest as the other code - the coupling strategy
is to use LAMMPS as the outer timestep loop,
and have it make a callback to the driver code
to invoke the quantum code for force calculations,
at the right time during the MD timestep
The details are in the various README files in the couple
dir.
Steve