Hello,
I recently started using the xplor-nih package.
I wanted to use the sani statement to include residual dipolar
couplings and I found some definitions in helplib/nih-sani and
read one of the references that describe the inclusion of rdcs
for NMR structural caculation (Clore GM, Gronenborn AM & Tjandra N,
JMR 131, 159-162, 1998).
Here are my questions:
1) can it be that there is a typing mistake in the nih-sani file:
COEFficient <real> <real> <real>
{* coef: <DFS> <anisotropy> <rhombicity>
!a0+a1*(3*cos(theta)^2-1)+a2*(3/2)*sin(theta)^2*cos(2*phi)
DFS = a0, rhombicity = a2*a1, anisotropy = a1 *}
should the rhombicity not be a2/a1 instead of a2*a1?
2) in some of the input files I found negative values for the
coefficient referred to a a1. I expected a1 to correspond to
Da (the axial component) of the tensor) and therefore to be
positive? Or is a1 something else?
For all this, I assumed that estimation of R (3rd coefficient) and
Da (2nd coefficeint) can be done as described in the above reference.
If am wrong or if there is another reference for the sani statement,
I would be glad if yo would tell me.
Many thanks and best regards,
Sonja
--
Dr.
Sonja A. Dames
Biozentrum der Universitaet
Strukturbiologie
Klingelbergstr. 70
4056 Basel
Schweiz
Tel. ++41-61-2672263
Fax ++41-61-2672109
E-Mail [email protected]
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