[gmx-users] PCA problems

[Antonio Baptista]

On Wed, 8 Jun 2016, Tsjerk Wassenaar wrote:

> Hey :)
>
>
>
>>  That usually gives a fitted ensemble that more closely retains the
>> original RMSD values between all pairs of structures.
>>
>
> This should read: ... a fitted ensemble of which the sum of the traces of
> all pairwise inner product matrices is closer to minimal.
> The pairwise RMSDs (and their sum) remain what they are.

Yep, I didn't phrase it the best way. Thanks for clarifying... :)

>
> Cheers,
>
> Tsjerk
>
> -- 
> Tsjerk A. Wassenaar, Ph.D.
> -- 
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