I have a question about the python script correlate.py used to calculate the integral of the auto-correlation function for compute heat/flux command. I read the script and also went over a MD textbook, but cannot figure out how to choose a suitable value for the command line option ‘-s’ when calling the python script. Apparently the value of the integral changes with the value chosen for 's’. When I plot the autocorrelation with time, it oscillates about zero.
Any suggestions will be helpful.
P.S.: There was a post a month or so ago on this same issue, but I did not find any discussion on that.