Dear All,

Greetings.

This belongs to those guys who works in the area of molecular mechanics simulation.

I am working of MM simulation of graphene sheet. I have employed Tersoff-Brenner potential

to model C-C bond interactions. I am using Newton Raphson method to solve non-linear equations

and written a FORTRAN Code. It gives very good converged solution for in-plane load even for very high loads, But problem arises for the transverse load, in that case my solution diverges after few iterations. I have checked my code several times but couldn’t find the bug.

Boundary conditions used is the analysis all edge atoms are fixed in x,y and z direction.

Is it due to some numerical stability or related issues.

or anyone have dealt same kind of problem so that I can discuss to resolve this issue.