On Fri, Jan 7, 2011 at 10:49 AM, James Holton <jmhol...@lbl.gov> wrote:
> But what about MolProbity? and all those neat inter-digitating hydrogens? > Should it not be possible for the refinement program to be "smarter" about > where it puts riding hydrogens? Well, that is always possible, but I don't > think MolProbity is exactly built into refmac. You can, however, run > MolProbity before you put your model into refinement! > Actually, if I understand you correctly, Phenix already does something very much like this using Reduce (the component of MolProbity that adds and optimizes hydrogens), although it currently needs to be run as a separate step for most functions. -Nat
