Jmol users, check out http://chemapps.stolaf.edu/jmol/docs/examples-11/new.htm
In particular, the "minimization" examples. The last one was an interesting challenge: load caffeine.xyz;select _H and connected(C10);color yellow # this next script rotates a methyl group of caffeine script minrot.spt This script illustrates some very hot new capabilities of Jmol -- rotation of a methyl group; calculation of the energies of the rotatmers and display of the energy using a bar graph and echo text; clicking on a drawn line gets picked up as a Jmol script callback (no JavaScript here!) to rotate the structure to its corresponding rotamer. See http://chemapps.stolaf.edu/jmol/docs/examples-11/data/minrot.spt Jar file is available at http://chemapps.stolaf.edu/jmol/docs/examples-11/Jmol-11_5.zip Fun! Bob -- Robert M. Hanson Professor of Chemistry St. Olaf College Northfield, MN http://www.stolaf.edu/people/hansonr 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 ------------------------------------------------------------------------- Check out the new SourceForge.net Marketplace. It's the best place to buy or sell services for just about anything Open Source. http://ad.doubleclick.net/clk;164216239;13503038;w?http://sf.net/marketplace _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
