LAMMPS/VASP interface for Al2O3

Hello,

I am starting to use LAMMPS as a comparison of DFT molecular dynamics (using VASP) with force-field MD. I would like to model the Al2O3(0001) surface with adsorbed H2O. Since I am an absolute beginner of this code, can someone please suggest me a simple route to set up the input file? To be more specific: is there a way to make LAMMPS read from the “.xyz” geometry file of VASP? For the force-field I was thinking of using the CLAYFF model (R. T. Cygan et al, JPCB, 2004, 108, 1255).

Thanks a lot for any help!

Cheers,

Hello,

I am starting to use LAMMPS as a comparison of DFT molecular dynamics (using
VASP) with force-field MD. I would like to model the Al2O3(0001) surface
with adsorbed H2O. Since I am an absolute beginner of this code, can someone
please suggest me a simple route to set up the input file? To be more

there are no real shortcuts. if you take them now, you'll waste more
time later. better to learn the basics of how to set up and run
simulations with LAMMPS from the variety of available tutorial
material and the documentation and move on to your system of interest
later.

specific: is there a way to make LAMMPS read from the ".xyz" geometry file

please check out the various tools for pre- and post-processing LAMMPS
data. http://lammps.sandia.gov/prepost.html

of VASP? For the force-field I was thinking of using the CLAYFF model (R. T.
Cygan et al, JPCB, 2004, 108, 1255).

that depends on what kind of accuracy, simulation speed and ease of
use you are looking for. LAMMPS supports a wide variety of potential
types, including several rather sophisticated and more accurate and
transferable, especially for surfaces, than CLAYFF.

there is not *the one and only* force field suitable for all purposes.
a thorough survey of the literature is usually the best route here.

axel.