AMBER Archive (2009)

Subject: [AMBER] RDC and alignment tensor

From: Eliana Asciutto (ekasciut_at_gmail.com)
Date: Fri Oct 16 2009 - 15:21:34 CDT

Hi,
We are trying to apply RDC constraints to our system.
We used PALES to generate preliminary alignment tensor components. In the
PALES output file, it is reported the 'Data Saupe Matrix' and the 'Data
irreducible representation'.
Which representation should I use for the initial values of the cartesian
components of the alignment tensor (s11,s12,s13,s22,s23) ?
And also, do I need to multiply by 10**5 as the manual suggests?

Thanks,

Eliana K. Asciutto
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