On Mar 28, 2008, at 11:41 AM, Bob Hanson wrote: > I'm guessing that the UFF forcefield is more tuned to getting > energies right than structure. If that's the case, it may take some > tweaking, and we may want to implement some alternative > parameterizations that stiffen the structure (at the expense of > energy). Or there could be a bug....
UFF is tuned to structures and molecular dynamics(!?). That said, I have observed the problems with sp2 atoms and I'm trying to sort it out right now. This week has been very busy since I just sent out a grant proposal. My hope is to find the bug soon. Bob and Tim, the problem actually seems to be with the angle gradients. I've turned off everything else, and just optimizing angles causes non-planar benzene! Cheers, -Geoff ------------------------------------------------------------------------- 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-developers mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-developers
