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 wrote:

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

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