Dear all,

I want to run MD for a SCNT/PMMA composite system and evaluate thermo- mechanical properties of this system.

After building the Amorphous cell, I first do geometric optimization, then do a series of dynamic.

No matter how many steps of geometric optimization I do, what method I use, it just doesn't converge.

If I ignore this problem, a NVT MD couldn’t carry out.

The parameters and results of geometric optimization and dynamic are in the attached file.

Best,

Tony Lv