Hello,
I hope that my question is not too obvious but I can't find a satisfying answer. I'm studying a very simple box of 8000 Argon atoms in a Lennard-Jones potential. I want to study many different samples to then average over them. I was thinking of using one equilibration of the system (NVT) and then running it for some time, and using this as my second equilibrated system. My question is: how long should I run the equilibration again for them to be decorrelated in time ? I was thinking 50ps, but I would like something optimal. Thank you for your answers.
You could plot the autocorrelation function of whatever property of the system in which you're interested. This looks like a reasonable starting point if you are unfamiliar https://medium.com/@krzysztofdrelczuk/acf-autocorrelation-function-simple-explanation-with-python-example-492484c32711 .
Basically, you need enough time between samples to have the autocorrelation function of the sampled quantity to drop to near zero.
- Badges
- Science topic
- Similar topics
- Chemistry
- Nanotechnology
- Nanostructures
- Thin Films