Scalar J-Coupling Restraints
X-PLOR has an energy term for fitting scalar couplings to the Karplus relation.
|
(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 2024-09-13