simulate the interaction between one atom and a rigid substrate

Dear all,

I hope to use MD to simulate the interaction between one atom and a rigid substrate.
The interaction likes van der waals interaction. How can I do this in LAMMPS?

Thanks,
Wei

Dear all,

I hope to use MD to simulate the interaction between one atom and a rigid
substrate.
The interaction likes van der waals interaction. How can I do this in
LAMMPS?

exactly the same way as you would do it with a non-rigid substrate.

please note, that in "lammps-speak" there is a differentiation between
"fixed" (= not moving) and "rigid" (= moving as a group). that fact
that you talk about a substrate hints that you don't mean rigid,
but rather an immobile substrate.

regardless of that, the calculation of interactions doesn't change
regardless of what case applies here.

axel.

Thanks, Axel. How can I do it with a non-rigid substrate? Can I specify my own interaction type?

Wei

Thanks, Axel. How can I do it with a non-rigid substrate? Can I specify my
own interaction type?

i don't understand your question.

you don't provide enough details to give a more detailed answer.

axel.

Thanks, I want to do a simple example. Only one atom interacted with a fixed substrate and I know the interaction is van der waals style. I am not sure if LAMMPS can do this simulation.

Wei

Thanks, I want to do a simple example. Only one atom interacted with a fixed
substrate and I know the interaction is van der waals style. I am not sure
if LAMMPS can do this simulation.

sure, why not?

have you had a look at the LAMMPS documentation?

axel.

I have some experience in LAMMPS. I was trying to find the way to do this. Could you tell me which part should I read?

I have some experience in LAMMPS. I was trying to find the way to do this.
Could you tell me which part should I read?

how can you have experience in LAMMPS (or MD at all)
and not know how to model a van der waals interaction??
that is usually the first thing that people do!

axel.

Do you really know what’s my problem? I am not talking about van der waals interaction between atom and atom, but between atom and substrate, now I am treating the substrate as a whole piece but not composed by individual atoms.

well, the kind of answers that you can get is
limited by the kind of questions you ask.

if you don't say exactly what you want, how can
you expect people to give you a proper answer?

have you looked at this page?
http://lammps.sandia.gov/doc/fix_wall.html

axel.