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
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Tsjerk A. Wassenaar, Ph.D.
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