I have mixed feelings about this idea. On the one hand, it is exciting to think that Jmol could do this. On the other, I'm not sure if it should expand into this land, or leave it to other software.
Although I have not used it regularly, the most similar idea I know is Avogadro --open source too. It allows you to build the model from scratch and optimizes the geometry continuously. In fact, you can drag atoms around at any time and they keep readjusting IIRC (well, the same Jmol does now in "set picking dragMinimize" mode :-) ). I find Avogadro's interface uncomfortable, though, at least for a casual user --a personal view. Also, I doubt that medicinal chemists would abandon their specialized tools in favour of a Jmol editor. It may better aim at teaching purposes. ------------------------------------------------------------------------------ _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
