Thanks, Nat this is helpful. Would you know the last version that did not have this requirement? Are old versions still available? I suppose I could with a little help, I could lobotomize a version of phenix not to do this during refinement but check the structures later one by one. Its not clear to me why it would work fine for three copies but not four or more, so it might be 'fixable'? I hate to think I am stuck with CNS, as the TLS (and other features of Phenix are much more powerful). Geroge On Jul 11, 2013, at 7:33 AM, Nathaniel Echols wrote:

On Wed, Jul 10, 2013 at 11:15 AM, George Phillips wrote:

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I am trying to adapt my old CNS scripts to to multiple conformer refinements in Phenix, i.e. up to 20 copies of each entire chain. I seem to be OK with up to three copies of the whole chain, but when I try four or more I seem to be in an infinite loop in the 'reduce' phase of a refinement. 3 copies runs in less than hour, even with torsion simulated annealing, with four even overnight the program just runs 'reduce for hours and hours'.

This is not surprising, as alternate conformations aren't necessarily considered truly independent copies the way an ensemble of models is. (The reason being that usually the model will be a mix of single and multiple conformations, especially where waters are concerned.) You're handing Reduce a problem that it was never designed to deal with.

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This happens on the standard release and development version 1422. Is there some way to turn off hydrogens as a work around? Test files available on request. : )

Unfortunately the problem is that phenix.refine always (for the last couple of years) calculates the clashscore as part of coordinate refinement, instead of simply using the nonbonded restraints as a target, and the clashscore by definition takes hydrogens into account. So there is no way to entirely avoid adding hydrogens if you are using the individual_sites strategy.

-Nat _______________________________________________ phenixbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/phenixbb

George N. Phillips, Jr. Ralph and Dorothy Looney Professor Department of Biochemistry and Cell Biology Rice University, MS140 6100 Main Street Houston, Texas 77005-1892 Office: +1 713.348.6951 http://www.bioc.rice.edu/

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This happens on the standard release and development version 1422. Is there some way to turn off hydrogens as a work around? Test files available on request. : ) Unfortunately the problem is that phenix.refine always (for the last couple of years) calculates the clashscore as part of coordinate refinement, instead of simply using the nonbonded restraints as a target, and the clashscore by definition takes hydrogens into account. So there is no way to entirely avoid adding hydrogens if you are using the individual_sites strategy.

I can add a flag to disable reporting Molprobity statistics within phenix.refine: it's a trivial change. Currently it is always calculated, and in case of weight optimization it is actually used to select optimal weights. Proper fix though is to make Probe or Reduce faster. Pavel