Date: Wed, 22 May 2013 18:15:59 -0400
Hi all,
In the book 'Molecular modeling principles and applications by Andrew
Leach" he describes velocity autocorrelations as shown in
autocorrelation.jpg (please see the attached). I think that amber
calculates autocorrelation in a similar way.
I have a question about the normalization in equation 7.79 in
autocorrealtion.jpg.
If our v(0)= a1 i+ a2 j+ a3 k and
v(t)= b1 i+ b2 j+ b3 k
and v(0).v(0)=a1*a1+a2*a2+a3*a3=norm
Can't there be an instance where v(t).v(0)=a1*b1+a2*b2+a3*b3 >
a1*a1+a2*a2+a3*a3 ?
If that happens there would be correlation values greater than one. So by
defining v(0).v(0) as the norm are we assuming that the magnitude of the
vector v(t) can never go beyond the magnitude of the vector v(0)?
This question has been confusing me for some time. Your answer is highly
appreciated.
Thank you very much.
Sajeewa Dewage
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(image/jpeg attachment: autocorrelation.jpg)
