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Hi Bernhard Following script works for me to generate hydrogens in pdb. hgen \ xyzin pdbin.pdb \ xyzout pdbout.pdb << EOF HYDR APPE EOF Cheers from Greifswald Rajesh On Thursday 07 December 2006 09:02, you wrote: > *** For details on how to be removed from this list visit the *** > *** CCP4 home page http://www.ccp4.ac.uk *** > > > Hi Bernhard, > > You can ask refmac to output the hydrogens. Go to: > > Refinement -> Run Refmac5 > > Select "Do -> structure idealisation" > And then in "Idealisation parameters": > > "Use hydrogen atoms -> generate all hydrogens" and don't forget to tick > the radio button for "and output to coordinate file" > > It takes one minute. > > Cheers, > > > > Miguel > > En/na Bernhard Rupp ha escrit: > > *** For details on how to be removed from this list visit the *** > > *** CCP4 home page http://www.ccp4.ac.uk *** > > > > > > Wonder if there is a way to 'generate hydrogens' in the > > coordinate utilities via the ccp4i interface > > (aka hgen program) ? > > Remove I could find. > > > > best, br > > > > Btw, > > http://www.ccp4.ac.uk/examples/unix/runnable/hgen.exam > > gives a 404. > > > > -------------------------------------------- > > Bernhard Rupp > > www.ruppweb.org > > -------------------------------------------- -- Rajesh Kumar Singh Institut fur Biochemie Universitat Greifswald Felix-Hausdorff-Str. 4 D-17489 Greifswald Germany E.mail: [EMAIL PROTECTED] Phone: +49-3834-86 4392
