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