[phenixbb] how to inhibit selectively undue H....O repulsion during refinement with phenix.refine ?
maximecuypers at gmail.com
Fri Feb 9 22:10:49 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,
Dr. Maxime Cuypers
Post-Doctoral Research Associate, Structural Biology
St Jude Children s Research Hospital,
262 Danny Thomas Place
Memphis, TN 38105-3678, USA
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