Hi there, Sorry for cross-posting. I am not sure whether I should ask in the cyana maillist or xplor-nih maillist.
I'm trying to refine structure generated by Cyana 2.1 in Xplor-NIH but the E(BOND) dominates E(poten) in the first around of minimization, like E(BOND)=3125512 while E(poten)=3144444. The structure blew out during refinement. As I read somewhere that Cyana 2.1 has changed the bond lengths, in calculation. I think this is how the unusual BOND violation arises. So the question is how I can fix this in either Cyana or Xplor? Thanks in advance for input. Yufeng __________________________________ Start your day with Yahoo! - Make it your home page! http://www.yahoo.com/r/hs
