I have operated Drude simulation of Ionic liquids system which consists of Li+ ions, TFSI- ions and PYR14+ ions. Having experienced failure, I’m dealing with the small system first. (1 Li+, 10 TFSI-, 9 PYR14+)
When simulation goes only with TFSI and PYR, it goes well but unfortunately, when just Li+ ions come into the system, simulation explodes.
- I found that Li+ ions are simulated without Drude particles. Why is it?
- Are there any special methods to deal with Li ions? (eg. fix or something)
- Is there anything I need to fix or add in my input script?
My input script