Hybrid metal-molecule system

Dear LAMMPS users,

I am a new user and I have barely no experience with MD simulations.
I would like to study the elongation of a metallic rod in presence of a solvent of molecule which may chemisorb on the surface.
Could you suggest me which approach would be the best, that is which potential could best represent the gold-gold and molecule-gold interactions? (in principles, I would like to describe chemisorbed molecules which may desorb from the surface).

Thank you very much in advance,


The Q of which potentials to use is best
answered by looking in the literature
for papers which have simulated similar


Most of the potentials in Lammps are of the non-reacting type thus you could only model physisorption with them. ReaxFF may be the only reactive one that would allow you modeling chemisorbed molecules, yet, chances are you will not find a suitable parametrization and will have to create your own (non-trivial). But then again, what is that you hope to simulate? An Au nano-rod that growths in size as molecules chemisorb to its surface?..



thank you for your answer.
I would like to simulate a gold break-junction in presence of a solvent medium. I would fix few Au layers at the size of the simulation box, and let all the remaining Au atoms relax. On the surface, some solvent molecule may be chemically adsorbed. Probably is too much.


Then your best shot is to see if someone has produced a ReaxFF parametrization for your system. If not depending on your system size and the computing power you have access to you may be able to model it with some QM/MM approach and some other code.