Robert Hanson escribió: > calculate hydrogen # adds the hydrogen atoms to C,N,O,and S atoms, > respecting bonding but not considering formal charge (for now).
This sounds exciting, Bob! > minimize addHydrogens # minimizes and then adds H atoms at the end I have one wonder here. In my experience with 2D models, Jmol often minimizes non-H models badly (I was guessing if didn't have enough info*), but behaves well when I add the Hs (in another program) before minimizing. So, is it reasonable to add Hs after the minimization, or maybe before it? (*) for example, a cyclohexane remains hexagonal flat unless it has the Hs --an extreme case, but representative of others ------------------------------------------------------------------------------ Throughout its 18-year history, RSA Conference consistently attracts the world's best and brightest in the field, creating opportunities for Conference attendees to learn about information security's most important issues through interactions with peers, luminaries and emerging and established companies. http://p.sf.net/sfu/rsaconf-dev2dev _______________________________________________ Jmol-users mailing list Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users
