Hi Jason, Instead of doing rigid body refinement of each residue, you may consider rigid.inp of CNS or an equivalent strategy in Phenix which will do SA, rigid body and B factor refinement, followed by either composite omit (CNS) or 'prime & switch' of phenix (rather resolve) to "fix" the side chains.
Cheers, Partha On Wed, Dec 2, 2009 at 2:00 AM, Jason Porta <jpo...@unmc.edu> wrote: > Hi everybody, > > I am currently refining a 3 ang structure and would like to do rigid body > refinement treating each residue as a separate rigid body. I have looked > through several refinement packages, but do not see a way to do this without > having to type each residue in manually (there are 512 residues total). > Preferably, I would carry out the refinement in Refmac5, but any advice > pertaining to any program would be greatly appreciated. > > Thanks in advance for any help. > > Jason Porta > Graduate Student > Eppley Structural Biology Facility > Dept. Biochemistry & Molecular Biology > University of Nebraska Medical Center > Omaha, NE 68198 > (402) 559-5533 >
