The needed time for a MD simulation

From: faride badalkhani (
Date: Mon Sep 05 2016 - 10:11:08 CDT


I have run a simulation for 2 ns in NVT ensemble and for 30 ns in NPT
ensemble. When I check the autocorrelation function of Rg for this system
it is very good for the first 20 ns but after that (20-30 ns) it goes down.
I want to know is there any optimum time for a simulation run?
Should I consider the data for the first 20 ns or continue the simulation
for more time?


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