Reax/c and compute rdf command in vitreous SiO2

In our following studies, we have shown that Fogarty version of ReaxFF can better predict the structure and mechanical properties of vitreous SiO2 compared to other reactive force fields.

Chowdhury et al. "Molecular dynamics simulations of the structure and mechanical properties of silica glass using ReaxFF" - Journal of Materials Science, 2016, Volume 51, Issue 22, pp 10139-10159.
http://link.springer.com/article/10.1007/s10853-016-0242-8

Kousuke & James, please check this paper for detailed annealing procedure to make vitreous silica from crystalline structure and silica properties with ReaxFF.

Thank you.
Sanjib

Message: 3

Sanjib,

Thank you for your note.

The paper you referenced is the one from which my comments originated and
was the one referenced by Kosuke.

Jim Kress

Actually, it's the Fogarty paper from which our data and discussions were
derived. I do not see anything in the J Mater Sci paper you referenced that
would lead to any other conclusions.

Perhaps you could point out the salient information that we may have missed.

Jim

Hi Jim,

I saw you were talking about RDF and validity of ReaxFF for silica. What were other issues?

Thank you.
Sanjib

Sanjib,

I wasn't commenting on the validity of ReaxFF. I was merely pointing out to
Kosuke other items he needed to validate to ensure he was actually
duplicating the work performed in the Fogarty et al paper.

Jim Kress