Hello,
I'm not sure we quite understand the question, but Tim says that you
should choose whichever chain whose conformation you want to use in the
structure calculation. (I guess in theory you could try to study both
conformations in one structure calculation but Tim says that nobody does
that.) And you might need to copy assignments over from one of the chains
to the other one.
Wayne
On Wed, 18 Apr 2012, Seuring Carolin wrote:
> Hi, cool that works!
> The new peak is then written in the same peak list (what I want).
> But for structure calculation, I would like to have only 1 assignment
> set. Is there a simple way to separate the assignment of the
> chains/conformers?
> - Carolin
>
>
>
> On Apr 18, 2012, at 3:29 PM, Wayne Boucher wrote:
>
>> Actually, no need to duplicate the molecule (template) just the chain.
>>
>> Wayne
>>
>> On Wed, 18 Apr 2012, Wayne Boucher wrote:
>>
>>> Hello,
>>>
>>> That has been on the TODO list for awhile but it's not yet implemented. Tim says the best way to work around this currently is to duplicate the molecule and chain.
>>>
>>> Wayne
>>>
>>> On Wed, 18 Apr 2012, Seuring Carolin wrote:
>>>
>>>> Hi,
>>>> Maybe it is obvious, but I don't find a solution of how I can assign the atoms of 1 residue, e.g. PHE or TYR, twice.
>>>> I can see peak doubling for the atoms and therefore would like to have 2 assignments for the 2 conformations.
>>>> Thank you for your help!
>>>> - Carolin
>>>> ------------------------------------------------------------
>>>> Carolin Seuring
>>>> ETH | Zurich | www.bionmr.ethz.ch
>>>> Phone: +41 44 6337646
>>>> E-mail: [log in to unmask]
>>>
>
|