On 29 Jan 2007 at 15:16, Francesco Pietra wrote: > Let me say that a package dealing with molecules that > does not place hydrogens correctly is of no use > professionally. I must add that I am strongly > disappointed, and back to my old MM package, which > places the hydrogens correctly, like the nonvolatiles. > How do you start a quantum mechanical computation with > hydrogens not at their due place?
No reason for disappointment, Francesco. The point is: Jmol is NOT a quantum mechanical computation package, nor a molecular mechanics package. It is a molecular VIEWER. On the other hand, the capability may be there, since I understand it is somehow used in one of the options for molecular surfaces. ------------------------------------------------------------------------- Take Surveys. Earn Cash. Influence the Future of IT Join SourceForge.net's Techsay panel and you'll get the chance to share your opinions on IT & business topics through brief surveys - and earn cash http://www.techsay.com/default.php?page=join.php&p=sourceforge&CID=DEVDEV _______________________________________________ Jmol-users mailing list Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users
