I want to keep it pretty simple. Calculate Hbonds might be nice, though. I have to think about whether that would automatically recalculate or not.
On Sat, May 29, 2010 at 5:00 AM, Egon Willighagen < [email protected]> wrote: > 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 > -- Robert M. Hanson Professor of Chemistry St. Olaf College 1520 St. Olaf Ave. Northfield, MN 55057 http://www.stolaf.edu/people/hansonr phone: 507-786-3107 If nature does not answer first what we want, it is better to take what answer we get. -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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