Pedone potential for Structure of Gd3+-Doped Li2O and K2O Containing Aluminosilicate Glasses

Subject: Need help with Pedone potential in LAMMPS simulation

Hello LAMMPS Experts,

I’m reproducing a research paper as a practice work “Materials | Free Full-Text | The Structure of Gd3+-Doped Li2O and K2O Containing Aluminosilicate Glasses from Molecular Dynamics Simulations” on simulating the Structure of Gd3±Doped Li2O and K2O Containing Aluminosilicate Glasses using the Pedone potential in LAMMPS. I’m facing issues with generating of the potential file.

Can someone please provide guidance on how to resolve this issue?

Thank you in advance for your help!

Best regards,

In order to receive assistance you need to first explain what your “issues” are.

The problem is regarding the making of Pedone potential. I have the expression of Pedone potential along with the appropriate parameters. Now the issue is how I will make the potential file?
Please help me with making the potential file. Thank you in advance.

For what pair style?

So you have to compare to the available pair styles to see which would match that expression.

If there is none, it depends on the details of the potential. If it is pairwise additive, it may be possible to implement with a pair style in the LEPTON package or pair style table. Otherwise, you will have to do some C++ programming and implement the potential as a new pair style.

For how to set those up, you need to study the documentation. Pair style table contains a detailed explanation of the table file format and the tools folder has some python script examples for creating table.