Hello Tom-- > Hi, is there a way of optimizing an alignment tensor during a > RDC-restrained dynamics calculation in XPLOR?\xa0\xa0\xa0 In AMBER, > the tensor components are iteratively optimized for best fit with > experimental RDC values. >
The standard procedure (in e.g. eginput/gb1_rdc/refine.py) is to optimize the tensor components during structure calculation. This is covered in some detail in G.A. Bermejo and C.D. Schwieters, ``Protein Structure Elucidation from NMR Data with the Program Xplor-NIH,'' Methods Mol Biol. 1688, 311-340 (2018) Charles ######################################################################## To unsubscribe from the XPLOR-NIH list, click the following link: http://list.nih.gov/cgi-bin/wa.exe?SUBED1=XPLOR-NIH&A=1
