Hello,
I wanted to perform quasi-harmonic calculations of an interaction I have to estimate the entropy. I have been told that in order for this to work properly, the simulation needs to be of at least a certain length. I've also been told that this issue had been discussed on the mailing list before, but I have failed to find relevant information, just hints, and the tutorials are rather vague on the subject. Where can I find exact information on how quasi-harmonic calculations ought to be run?
Cheers
Pietro
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Received on Thu Feb 11 2016 - 08:00:03 PST
