Hello, communitors

I want to ask you guys for MD simulation in dmol3 program.

This is the first time to start this kind of calculation and here is no one to teach me about MD simulation.

Based on MD simulation, i want to find the most stable isomer structure.

My real question is that how you guys normally setup the calcualtion?? (ensenmble type/ thermostat type/Nose Q ratio/ Nose chain length/ Yoshida parameter)

Also, would you guys easily explain the meaning of Nose Q ratio / Nose chain length / Yoshida parameter???

I searched defintion but clearly not understood.

Thank you

Sunwoo Kang