[phenixbb] how to inhibit selectively undue H....O repulsion during refinement with phenix.refine ?
pafonine at lbl.gov
Sat Feb 10 10:48:33 PST 2018
> i am refining neutron data with hydrogens on water molecules complexes
> that systematically bounce the whole molecule away from the hydroxyls
> or carboxylic groups or other waters. the Fo-Fc map is crystal clear
> about where the H atoms should go...
> any commands i can enter in i.e. a .param file to inhibit repulsion
> and promote closer h bonds?
> thanks for your help,
I can investigate this and see what can be done. For this could you
please send me an example? I'll need PDB files before and after
refinement, reflection data file, any ligand cif files if used and
indicate atoms in question..
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