LAMMPS Compute

Hi Steve,

Thanks for the confirmation. pair/local is also not supported by Tersoff. So, the only left out option as per your & Axel’s advice is RDF.

One more question, Is there any graphical interface software available which can generate topology of atomic coordinates as LAMMPS Input like read_data?

Regards,
Saurav

If all you want to do is compute distances, the error check in
pair/local that flags Tersoff could be removed. It's really there
b/c Tersoff cannot compute pairwise energies or forces (it's
a 3-body potential).

But I think compute rdf is what you want, as Axel suggested.

Steve

Thanks Steve,

What about my second qurery:

One more question, Is there any graphical interface software available which

There are various topology generators, none of them
part of LAMMPS. There are some tools in the the
LAMMPS tools dir that convert other formats to LAMMPS
data files, so if a tool can write that format, you can
use them. Also the Pizza.py toolkit can create data files
and has some simple topology generators, like linear FENE
chains.

Steve

Hi Steve,

I am referring to MEAM potential function file. I realized from one of the earlier conversation on FE-C Interaction that Greg said that we are trying to resolve one problem in this regard with Prof. B.J Lee. Has that problem of two atoms been rectified.

Second thing, the nomenclature used in the MEAMF file of lammps are not the same with the standard nomenclature of meam & neither have been explained that which one is correspondingly same or been annotated.

Can you kindly address?

Regards,
Saurav

Greg will have to answer these Qs ...

Steve