[lammps-users] Lammps for SiO2 structure.

Hi Manager,

I have some questions about Lammps: Can it run MD simulation for a SiO2 bulk system?? Does Lammps have a good atomic potential for SiO2 materials, if it has, which type is the best choice??

Best regards,

Mr. Jun Zhong


Yes, LAMMPS can simulate bulk SiO2. This has been done. There are several choices for potentials — see the literature. You’ll have to pick the best one. You have to feed the potentials to LAMMPS yourself.


“Force fields for Silicas and Aluminophosphates Based on Ab Initio Calculations” by van Beest, Kramer, and van Santen.

“Interactions and structure of poly.dimethylsiloxane. at silicon dioxide surfaces: Electronic structure and molecular dynamics studies,” Tsige, Soddemann, Rempe, Grest, Kress, Robbins, Sides, Stevens, Webb.