On Thu, Jul 20, 2017, Ramin Salimi wrote:
> May I please ask what you mean by sample?
Sorry: samples == snapshots == frames in the trajectory you analyze
> There are two questions here: For a given length of simulation (say 4ns), you
> still need lots of samples in order to construct an accurate covariance
> matrix. You can't even get a full-rank covariance matrix with fewer than
> 3*natom samples, and you generally need lots more than that. Some
> computational experiments with *your* system will provide much more
> information.
...dac
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Received on Thu Jul 20 2017 - 12:00:04 PDT
