[phenixbb] problem with alternate conformations
nechols at lbl.gov
Thu Jul 11 06:07:07 PDT 2013
On Thu, Jul 11, 2013 at 5:58 AM, George Phillips <georgep at rice.edu> wrote:
> Thanks, Nat this is helpful. Would you know the last version that did not
> have this requirement?
Probably 1.7.1, but there are many disadvantages to this - in
particular the geometry isn't going to be nearly as good.
> 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 suspect it's simply not a scenario that the authors of Reduce
envisioned when they wrote it. There may be a straightforward
modification of Reduce that would fix the problem, but I think a more
optimal solution would be to remove the dependency in phenix.refine
entirely. I receive a lot of other bug reports coming from the same
bottleneck (but I suspect for very different reasons).
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