Hello Chiara--
>
> I am wondering whether XPLOR can refine a model against Residual
> Dipolar Couplings?
Certainly.
> In so, where can I find the calculation of the partial derivatives
> with respect to the x, y, and z atomic coordinates?
Xplor-NIH implements multiple RDC representations. In the original
formulation the dipolar coupling D is written
D = Da ( (3 u_z^2 -1) + 3/2*Rh (u_x^2 -u_y^2) )
where the traceless alignment tensor is described by Da, rhombicity Rh
and an orientation. u_x, u_y, u_z are projections of the unit vector
in the direction of the associated bond vector along the x,y,z
directions of the alignment tensor's principal axes. The gradient of D
with respect to atomic coordinates in this representation is thus
boiled down to finding the gradient of u_x, u_y and u_z. Hopefully,
you can manage that. If you have something else in mind, please let me
know.
best regards--
Charles
_______________________________________________
Xplor-nih mailing list
[email protected]
https://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
