Re: MODELLER and external constraints (such as NMR)

[Andras Fiser <andras@tuba>]

Hi,

 please look at the ADD_RESTRAINTS command. With that one you can add your NMR
distance restraints or any kind of the 31  available other restraint types. The
parameter format is discussed in the manual "Specification of restraints"  in
2.5. Examples are given in the command discussion of ADD_restraints. Also
please look at Freq. Asked question in the manual: example 8,9,10,11.

best wishes

Andras

chunhua yuan wrote:
> 
> Dear MODELLER users:
> 
>       I wonder whether anyone have tried to incoporate external
> constraints such as those from NMR in modeling.
> 
>       I have some NMR constraints derived from NOE and want to
> incorporate them into molecular dynamics step, but have no idea how to
> get start, such as the format (page 72 manual) and the command in TOP
> file.  By the way, I have got the model using "fully automated
> comparative modeling."
> 
>       Thanks for any comments.
> 
> Best regards,
> 
> Chunhua Yuan

-- 
    ,
Andras Fiser, PhD            # phone: (212) 327 7206
The Rockefeller University   # fax:   (212) 327 7540 
Box 270, 1230 York Avenue    # e-mail:
New York, NY 10021-6399, USA # http://salilab.org/~andras