Sue phenix.pdbtools --geometry-regularization does what you want. Nigel On 4/18/2008 1:42 PM, Sue Roberts wrote:
Hello
I'm trying to minimize a (hypothetical) protein ligand complex where the ligand is very large. I can build a dictionary from the smiles description using elbow.builder (I love this capability!)). Can phenix perform minimization (or preferably simulated annealing) without real data? How? (This sort of thing could be done using xplor). (I have looked at the phenix documentation but didn't find the answer. I'm pretty sure the answer is in the documentation somewhere and I'm just not seeing it.)
Thanks,
Sue
Dr. Sue A. Roberts Biochemistry & Biophysics University of Arizona 520 621 8171 [email protected]
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