4D HMQC-NOESY-HMQC processing

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Youlin Xia

Oct 16, 2017, 5:00:28 PM10/16/17
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Hello, mddnmr,

With mddnmr2.5, I processed a 4D HMQC-NOESY-HMQC data with MDD and it worked well. But when I processed it with CS, I got following error

####> mddnmr4pipeN  1 2 3 4 5
########## conversion from spectrometer format to nmrPipe format ../15 to .=
Pipe streem (XYZA) ./XYZA/ft4sp.xyza.2D is ready
NLS pipe header ready ./XYZA/ft4sp.xyza
Error: can't open file=3D'./MDD/region01.cs' mode=3D'r'

mddnmr4pipeN 1 2 3 4 5 failed.

Could somebody help me for this issue?
By the way, I used qMDD to create scripts.


Krzysztof Kazimierczuk

Oct 17, 2017, 4:48:38 AM10/17/17
to mdd...@googlegroups.com

Most probably you have the algorithm set to IRLS. This is not implemented for 4D CS (we have to correct it).
Please change CS parameters to:

setenv METHOD              CS
setenv CS_alg    IST
setenv CS_niter 200
setenv MDD_NOISE    0.7

Virtual echo is by default ON for 4D IST (it cannot be turned off, since calculations would be too long), so please provide proper phase on the input, e.g.:
setenv phase    '-90 0 0'

If this does not help, please share scripts.

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Krzysztof Kazimierczuk<br />

Krzysztof Kazimierczuk, PhD
Laboratory of Intermolecular Interactions
University of Warsaw
Zwirki i Wigury 101, 02-089 Warsaw
tel. +48 22 8220211 ext. 421
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