OK, this definitely sounds like an ECI limitation. What it ought to do, I
guess, is let you pick constraint sets (or maybe even lists) and then it
should create a new StructureGeneration based on that choice. Hopefully
AugtDep will let you do that.
Wayne
On Mon, 22 Jul 2013, Vicky Higman wrote:
> Thanks, Wayne.
> I guess the problem arises from the fact that the distance restraints were
> written into the project by Aria. Although Aria did use dihedral angle
> restraints from a different restraint/constraint set in the calculation, Aria
> didn't write these into the constraint set. So I have a single calculation,
> but restraints from mulitple constraint sets that were used in the
> calculation.
> I'll see if I can upload the restraints independently in AutoDep.
>
> Thanks
> Vicky
>
>
>
>
>
>>
>> I think there is a bit of a limitation (possibly for some good reason!)
>> here. A Structure Generation (as listed in the top table of the Structures
>> tab in the ECI) has an associated Constraint Set ("holding constraints used
>> in the Structure Generation") and all the Constraint Lists in this
>> Constraint Set are included in the deposition Entry if and only if the
>> Structure Generation has that as the associated Constraint Set. So there
>> is no way to toggle individual Constraint Lists on or off. In your case I
>> guess there must be two different Structure Generations, one for each of
>> those Constraint Sets?? If so then both Structure Generations need to be
>> toggled on (in that top table) for the associated Constraint Sets to be
>> used. I hope this makes some kind of sense (what is going on more than
>> what should be going on!).
>>
>> Wayne
>>
>> On Mon, 22 Jul 2013, Vicky Higman wrote:
>>
>>> Hi,
>>>
>>> I am busy setting up my PDB submission in Analysis and am struggling to
>>> find a way to include multiple restraint sets. The reason this problem
>>> arises, is that one restraint set includes the NOEs and another includes
>>> the dihedral restraints. I can't seem to find a way of either including
>>> both restraint sets in the deposition or of merging them into a single
>>> restraint set. Has anyone else encountered this problem?
>>>
>>> Thanks,
>>> Vicky
>>>
>>>
>>> --
>>> ************************************************
>>> Dr. Victoria A. Higman-Davies
>>>
>>> School of Chemistry
>>> University of Bristol
>>> Cantock's Close
>>> Bristol BS8 1TS
>>> U.K.
>>>
>>> E-mail: [log in to unmask]
>>>
>>> http://www.protein-nmr.org.uk
>>> ************************************************
>>>
>
>
> --
> ************************************************
> Dr. Victoria A. Higman-Davies
>
> School of Chemistry
> University of Bristol
> Cantock's Close
> Bristol BS8 1TS
> U.K.
>
> E-mail: [log in to unmask]
>
> http://www.protein-nmr.org.uk
> ************************************************
>
|