On Fri, May 28, 2010 at 4:30 AM, Robert Hanson <[email protected]> wrote: > 137. set picking dragMinimizeMolecule -- responsive docking > With Jmol 12.0.RC15 you can move a small molecule around and watch it react > to its environment. Grab the caffeine molecule and move it toward the > protein. Holding SHIFT down allows rotation. CTRL-Z undoes an action; CTRL-Y > does a redo.
Can you perhaps add an option to automatically calculate H-bonding and perhaps ionic interactions after the minimization is done, to visualize how it is bound in the active site? Egon -- Post-doc @ Uppsala University Proteochemometrics / Bioclipse Group of Prof. Jarl Wikberg Homepage: http://egonw.github.com/ Blog: http://chem-bla-ics.blogspot.com/ PubList: http://www.citeulike.org/user/egonw/tag/papers ------------------------------------------------------------------------------ _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
