[phenixbb] fix part of structure during refinement

[Jorge Iulek]

Dear Eckhard,

     Yes, good advice, to use harmonic restraints does enough to what I 
wanted. Thanks.
     Nevertheless, I have not managed to use the model restraints yet, 
but I will study it better.
     Yours,

Jorge

On 04/07/2014 06:04 PM, Eckhard Hofmann wrote:
> But could you not just switch on tight reference model restraints or 
> harmonic restraints for this part of your structure?
> Of course this is not leaving them untouched, but if you set sigma to 
> 0.01, then they should pretty much stay the same.
> Eckhard
> (In main: set reference_model_restraints = True
> and adjust parameters in section reference_model)
>
>
> Am 07.04.2014 05:56, schrieb Pavel Afonine:
>> Yes, SA and real-space refinement are done (if enabled) for all atoms.
>> No particular reason for this. It just needs to be fixed.
>>
>> Pavel
>>
>> On 4/6/14, 6:03 PM, Nathaniel Echols wrote:
>>> On Sun, Apr 6, 2014 at 4:47 PM, Jorge Iulek <iulek at uepg.br
>>> <mailto:iulek at uepg.br>> wrote:
>>>
>>>         I want to test a refinement in which I fix part of my
>>>     structure (say, residues 1 to 244 in chains C and D, and chains A
>>>     and B completely) while the rest is to be refined with annealing.
>>>     ...
>>>         I thought atoms out of the selection in the output structure
>>>     (chains A and B + residues 1 to 244 in chains C and D) would keep
>>>     the same coordinates as they were input. But I see all structure
>>>     atoms changed coordinates. I also tried to turn off tls and ncs
>>>     usage, but the picture is the same.
>>>         What do I miss here, to be able to fix some atoms during
>>>     refinement?
>>>
>>>
>>> I think the annealing may only work with the entire model and ignore
>>> the atom selection completely.
>>>
>>> -Nat
>>>
>>>
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>>
>>
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