[lammps-users] helps need using LAMMPS


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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.


2008/11/19 Crozier, Paul S <[email protected]>: