Rundong,
Please see: http://lammps.sandia.gov/mail.html and direct your questions to the lammps-users e-mail address above.
Paul
Classical MD doesn't include electrons, so you can't model
effects due to electrons like conductivity in a metal.
You can minimize a surf as you indicate. But you can't minimize
as a function of composition of binary layers. The atoms will
only relax due to forces on them from neighbors. If you want
to minimize over composition you need something like a Monte
Carlo program that flips the types of atoms.
Steve
2008/11/19 Crozier, Paul S <[email protected]...>: