How do I make a potential file for LAMMPS simulation if I already know all the parameters of Exponent-6 potential?

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Tamoghna Das

LAMMPS has a option to feed the potential as 'pair_style table' which is a simple tabulation of potential and force at different discrete distances. Many other options can also be appended. Potential and force at any distance are then calculated by fitting. There are several options for fitting to choose from. http://lammps.sandia.gov/doc/pair_table.html

Kristof M. Bal

If you mean the Buckingham potential, it's supported by lammps and you only have to supply the parameters using pair_coeff, see: http://lammps.sandia.gov/doc/pair_buck.html

Md Riaz Kayser

Hello, I want to simulate HfB2 in lammps. I have the potential from this paper(http://www.sciencedirect.com/science/article/pii/S092702561100262X). But I dont know how to incorporate this potentials with lammps. Can anybody please help. Thanks.

Mohammadreza Niknam Hamidabad

Dear @Md Riaz Kayser,

It depends on your skill in C++ programming language. There are two major solutions for these problems:

1- writing new potential in 2 files (.cpp and .h) and re-build LAMMPS (http://lammps.sandia.gov/doc/Section_modify.html#mod-10)

2- Use pair_style table (http://lammps.sandia.gov/doc/pair_table.html)

The first one is little hard but it makes you so powerful but the latter is easier than writing a new potential in C++ and C.

Please pay attention to your potentials and forces (long range or short range).

Hamid Reza

Dear @Mohammadreza Niknam Hamidabad

I have .cpp and .h files for the potential. But when I try to build lammps again, it gives me this error:

Makefile:104: recipe for target 'pair_lj_16.o' failed

make[1]: *** [pair_lj_16.o] Error 1

could you please help me to rebuild lammps?

Best,

Hamid.

Alberto Fraile

Mohammad Rezaei

Maybe this can help?

https://aip.scitation.org/doi/pdf/10.1063/1.1740100?class=pdf

what do you want to study?

best

Thanks

I am trying to simulation laser-cluster interaction for studying ion acceleration and X-ray radiation

If that means high temperature & high pressure... not sure if Buckingham potentials will be good enough

I think better choices would be

https://lammps.sandia.gov/doc/pair_bop.html

or this one...

https://lammps.sandia.gov/doc/

more info about reactive potentials in this ppt..

https://www.osti.gov/servlets/