Hi,
I am extracting the total energy from my trajectory by using process_mdout.perl.
After that, I am interested in calculating the autocorrelation function of the total energy.
Since mdout files have some format, I am wondering if I need to write another perl script or I can use some
flag options in ptraj.
Thanks,
Yao Yao
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Received on Wed Oct 05 2011 - 20:00:02 PDT
