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List:       relax-users
Subject:    Re: Reduced spectral density mapping
From:       "Edward d'Auvergne" <edward.dauvergne () domain ! hid>
Date:       2006-12-02 14:50:45
Message-ID: 7f080ed10612020650v35859880kb06b327442d6fda5 () domain ! hid
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Hi,

Reduced spectral density mapping is a direct calculation of the
spectral density values, there is no optimisation.  The only part
where optimisation could be used, but is not necessary, is in the
calculation of the single J(0) value using data at multiple field
strengths.  See Kroenke et al., 1999 for details (Kroenke, C. D.,
Rance, M. and Palmer, A. G. (1999). Variability of the 15N chemical
shift anisotropy in Escherichia coli ribonuclease H in solution. J.
Am. Chem. Soc. 121, 10119–10125).  relax can't do this yet though
(although anyone is free to add that feature).

Edward


On 12/2/06, Sebastien Morin <sebastien.morin.1@domain.hid> wrote:
> Hi Edward
>
> Thanks for your help.
>
> I have another question about reduced spectral density mapping.
>
> With the script jw_mapping.py, one has to select the frequency
> (jw_mapping.set_frq()). I would like to know if it is possible to select
> datasets at multiple fields and then optimize everything together...
> Would this lead to better values as is the case with the model-free
> approach ?
>
> I tried by simply putting three fields :
>
> ===============================================================
> jw_mapping.set_frq(name, frq=499.719 * 1e6, frq=599.739 * 1e6,
> frq=799.744 * 1e6)
> ===============================================================
>
> but as I thought, ended up with an error :
>
> ===============================================================
> SyntaxError: duplicate keyword argument
> ===============================================================
>
> Of course...
>
> Thanks for help !
>
>
> Séb :)


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