Cedric, normally PDB or mmCIF file that came out of refinement and is subject to PDB deposition should not be modified in any way. I hope this is an obvious statement that does not need any further elaboration! Answering your question: yes, you can update all the statistics and file header without doing any refinement: phenix.refine model.pdb data.mtz strategy=none main.number_of_macro_cycles=1 Pavel On 6/22/16 08:28, cedric bauvois wrote:

Dear all,

At the end of model-building, several modifications are often required for submission (remove some water molecules, deal with unusual bad bond, ...). After doing so, is there any way in phenix to generate a new pdb file containing updated informations (r_factors, bonds, angles, model content,...) ?

Thanks a lot

Cedric

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