[gmx-users] PCA problems

[Tsjerk Wassenaar]

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.

Cheers,

Tsjerk

-- 
Tsjerk A. Wassenaar, Ph.D.