Hi Everybody

I'm new to concept of MD and want to use results of MD simulation to calculate MSD and accordingly diffusion coefficient of a kind of molecules. I'm going to write a code on my own, however, the literature is really vague. For example, some terms like sampling interval, original time and so on are blurred.

Could anybody please explain MSD and Einstein formula thoroughly or introduce an illustrating references?

Any hint is welcome.

Thanks in advance.