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NMR Back-calculation Refinement
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The Relaxation Matrix
Analytical Expression for the Gradient
The derivative of
with respect to a coordinate
(Eq. 12 of Yip and Case 1989) can be written as
(
39
.
7
)
where
is defined as
(
39
.
8
)
L
and
are the matrix of eigenvectors and eigenvalues of
R
, respectively.
is the rth eigenvalue of the relaxation matrix.
Xplor-NIH 2023-11-10