> re: hbonds algorithm, I will research this, including the url you sent > and current behavior of RasMol & Chime, and get back to you.
If you check out the current source code you can try out hbonds on It works ... but the algorithm is not correct. It builds far too many bonds. The simple algorithm is based upon distance only: - Any paired combination of oxygen and nitrogen - less than 3.25 angstroms - more than 2.5 angstroms I realize that this is not correct. What I don't know is: - What are the 'angle' criteria for hbonds - Given that there are no hydrogens in the file ... How do you calculate the 'angles' from the bonds that are present? - Is there other criteria that can be used to eliminate candidate oxygen/nitrogen atoms? Miguel ------------------------------------------------------- This SF.net email is sponsored by: SF.net Giveback Program. Does SourceForge.net help you be more productive? Does it help you create better code? SHARE THE LOVE, and help us help YOU! Click Here: http://sourceforge.net/donate/ _______________________________________________ Jmol-users mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-users
