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Phenix: Difference between revisions
→Atom selection: real-space refinement
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phenix.refine data.hkl model.pdb main.nqh_flips=True | phenix.refine data.hkl model.pdb main.nqh_flips=True | ||
to automatically flip these sidechains to make them better fit the density and/or hydrogen bonding pattern. | to automatically flip these sidechains to make them better fit the density and/or hydrogen bonding pattern. | ||
=== Real-space refinement === | |||
good writeup at http://cci.lbl.gov/~afonine/rsr.pdf . In short, use | |||
phenix.refine model.pdb data.hkl fix_rotamers=true | |||
It would probably be a good idea to also use main.nqh_flips=True (but maybe this is already integrated into fix_rotamers=true ?) | |||
=== Atom selection === | === Atom selection === | ||