Hi Jason,
Yes, you are on the right track. For each sidechain that is
corrected, the method rotates each torsion angle moving out from the
backbone looking for the best real-space fit to the density. Once the
sidechain has been fit, there is real-space refinement. The maps are
updated throughout to allow for the best possible map for each
correction.
Perhaps Pavel will chime in with any other details that I'm forgetting.
Thanks,
Jeff
On Fri, Apr 16, 2010 at 12:52 PM, Jason C Porta
Hi everyone,
I'm currently looking for some info on the "fix rotamer" option in phenix.refine. I searched the online docs and board archives, but came up empty.
Could someone please explain to me how the software carries out the rotamer refinement? From the log file it looks like a map is calculated for each rotamer followed by a real-space refinement? Am I thinking on the right track?
Thanks in advance! Jason
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