[phenixbb] How do I turn off sidechain rotamer fitting?

Owen Pornillos owen at scripps.edu
Mon Jul 15 11:56:19 PDT 2013

Hi Pavel -

Thanks for the reply.

I have a 2.6 A data set that has a dimer in the asymmetric unit, and  
so I'm using NCS. Some of the big sidechain densities (LYS, ARG, etc.)  
are not well-defined so I'd like to just restrain them to the other  
chain. The auto rotamer fitting of course tries to fit them, and the  
result is a list of half a dozen or so rotamer violations. I'm going  
through the list to see if the density truly defines different  
conformations. I think this is just a general run of the mill problem  
with fitting/refinement with NCS.



On Jul 15, 2013, at 1:55 PM, Pavel Afonine wrote:

> Hi Owen,
> you can disable it by turning of real-space refinement off.
> I'm interested to know what exactly is not going well: could you  
> please
> explain this to me off list and send files so I can reproduce the  
> problem?
> Pavel
> On 7/15/13 10:46 AM, Owen Pornillos wrote:
>> I'm using one of the nightlies - dev 1427.  It's not doing very well
>> in combination with NCS.  Or what is the most recent nightly that  
>> does
>> not have this feature?
>> Many thanks,
>> Owen
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