Scalar J-Coupling Restraints
X-PLOR has an energy term for fitting scalar couplings to the Karplus relation.
![\begin{displaymath}
J = A \cos^2 (\theta+P) + B \cos (\theta+P) + C.
\end{displaymath}](img736.png) |
(22.1) |
where
is the dihedral angle for the three-bond coupling,
,
, and
are so-called Karplus coefficients, and
is a phase.
The refinement energy term is
The reference is Garrett et al. (1994).
Subsections
Xplor-NIH 2024-06-11