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,
cheers,
Dr. Maxime Cuypers
Post-Doctoral Research Associate, Structural Biology
St Jude Children s Research Hospital,
262 Danny Thomas Place Memphis, TN 38105-3678, USA