[ghemical-devel] Tripos 5.2

Tommi Hassinen thassine at messi.uku.fi
Thu Jul 27 08:59:45 EDT 2006


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


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