[phenixbb] refine occupancies for MET/MSE double conformations

Pavel Afonine pafonine at lbl.gov
Tue Nov 4 10:02:38 PST 2008


Hi Carsten,

I completely agree: every time we have something new, we need to write 
about it to phenixbb.
Even though it might be in the list of new features that comes with the 
release, repeating is not bad.

Pavel.

On 11/4/2008 9:53 AM, Schubert, Carsten [PRDUS] wrote:
> Hi Ralf,
>
> for future reference: Could you guys advertise these kind of nuggets a bit more, please? Its great to have this feature in there, but what use is it when only a few people know about it. Did I miss the advert somehow or should I RTFM?
>
> Cheers,
>
> 	Carsten
>
> -----Original Message-----
> From: phenixbb-bounces at phenix-online.org
> [mailto:phenixbb-bounces at phenix-online.org]On Behalf Of Ralf W.
> Grosse-Kunstleve
> Sent: Tuesday, November 04, 2008 12:36 PM
> To: phenixbb at phenix-online.org
> Subject: Re: [phenixbb] refine occupancies for MET/MSE double
> conformations
>
>
> Hi Tassos,
>
>   
>> However, I want to refine my MET residues in double conformations, one
>> as MET (AMET) and the other one as MSE (BMSE) with each 0.5 occupancy
>> to start with.
>>     
>
> In addition to what Pavel wrote: I just tried out the AMET BMSE mix
> without giving any manual atom selections, and it works fine for me.
> (P.S.: I'm thrilled to see this use of the
> multiple-conformers-with-mixed-residue-names feature,
> since it was a lot of work.)
>
> Ralf
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>
>
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>   
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