Ben and I are here now, so here is your response from both of us.

We are trying to do complete ensemble refinements like we used to do with CNS. 8 or even 16 (or more)copies of the whole protein tends to give the best R-free. See the article below.

We can recompile if you tell us what needs to be changed (or give us some clues where to look), but we need a lot more than four. Clearly this is not the normal use of this feature, but it works. We are getting drops in Rfree from your test examples in phenix even with four.

Levin et al. Structure, 15: 1040 (2007).

On Sep 15, 2009, at 12:22 PM, Pavel Afonine wrote:

Hi Ben,

to allow so I will have to slightly change the code... I went through the whole PDB and did not find any item that has more than 3 or 4 conformers (at the moment of coding this). So that made my choice for that temporary limitation of max=4 conformers (putting aside a number of cases of abusing altlocs to mimic multiple models MODEL-ENDMDL). Unfortunately, nothing is so permanent as temporary, so we have 4 since that -:)

May I ask you: why you need to have more than 4 conformers? If it is really a bottleneck and stops you from doing something important right now, I can go ahead and fix it.

Pavel.

On 9/15/09 9:20 AM, Ben Mueller wrote:
I am a relatively new Phenix user and I am trying to see if it is possible to push the number of conformers beyond 4. I tried to do so, and I recieved the error message:

RuntimeError: Exceed maximum allowable number of conformers (=4).

Is there an easy (or difficult) way around this?

Thanks for your time,

Ben Mueller

Phillips Lab
Department of Biochemistry
University of Wisconsin - Madison
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