Dear all
When I learnt "matrix" command in ptraj to calculate distance matrix using "byres" I noted the
diagonal element was not zero(The similar situation was found using "bymask" . Then I read the
manual and it said "byres calculates the average for each residue". It is ambiguous and I want to
know the exact formula or expression and the physical meaning of this "average"(It seems don't like
the distance btween residual geometry centres). Could somebody help me? Thanks a lot!
Jin Tao
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Received on Wed Sep 03 2008 - 06:07:56 PDT
