On Thu, 27 Jul 2006, Rzepa, Henry wrote: > How about UFF? > > A. K. Rappé, C. J. Casewit, K. S. Colwell, W. A. Goddard III, and W. M. Skiff, J. Am. Chem. Soc. 114, 10024 (1992). > > http://dx.doi.org/10.1021/ja00051a040 > http://dx.doi.org/10.1021/ja00051a041 > http://dx.doi.org/10.1021/ja00051a042 This seems interesting... > It comes up with parameters based on the element, its hybridization and its > connectivity. It applies to the full periodic table! > > How difficult would it be to implement this? Given the current interest > in eg metals etc, it seems like a very valuable addition, and certainly extends > the Tripos field! I think it would be not too hard to implement, and it does not need to replace the tripos implementation ; we can have many alternative force fields. I have to print these and read a bit more... Regards, Tommi