Hi,
Could you give the exact cpptraj input you are using, and maybe
describe the data sets you are using. Also, you could send me the data
sets in question off-list and I can try to reproduce the behavior.
-Dan
On Mon, Oct 25, 2021 at 11:07 AM Matthew Guberman-Pfeffer
<matthew.guberman-pfeffer.uconn.edu> wrote:
>
> I figured out part of my question, so I wanted to update my original post.
>
> The part I now understand: CPPTRAJ does indeed compute the Pearson correlation coefficient, which differs from what Excel reports (via the LINEST function) as R^2, because Excel computes instead the coefficient of determination, which is the square of the Pearson correlation coefficient if there is a single predictor variable (https://www.britannica.com/science/coefficient-of-determination <https://www.britannica.com/science/coefficient-of-determination>).
>
> The part I still don’t understand: What is the meaning of the per-frame output from corr, and how can a given frame have a value > 1.0?
>
> Best,
> Matthew
>
> > On Oct 25, 2021, at 4:45 AM, Matthew Guberman-Pfeffer <matthew.guberman-pfeffer.uconn.edu> wrote:
> >
> > Dear Amber Community,
> >
> > I am using the corr command in cpptraj to compute the correlation between two data sets, but I am confused over how the correlation at a given frame in the output could be > 1.0. How is the measure of correlation at a given frame being calculated?
> >
> > Also, when I compare the correlation coefficient to what I obtain in, for example Excel with the LINEST function, I get a very different value. How is the correlation coefficient being calculated?
> >
> > Best,
> > Matthew
> >
>
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Received on Wed Dec 01 2021 - 08:30:04 PST
