[ghemical-devel] Tripos 5.2

[Geoffrey Hutchison]

On Jul 21, 2006, at 11:20 AM, Donald Ephraim Curtis wrote:

> Is there a elegant way to add silicon parameters for the Tripos  
> engine?
> I know there are a few other atoms that are just using  
> "approximations"
> basically Hydrogen values.

Actually, what would be really nice is if the ghemical engine would  
substitute parameters from neighbors in the periodic table instead.  
So if I simulate Si and no parameters exist, it uses carbon but with  
a larger vdW radius. Same thing for Se using S parameters, etc.

A quick search turned up some interesting links:

Validation of the general purpose tripos 5.2 force field
http://dx.doi.org/10.1002/jcc.540100804

GAFF - a General Amber Force Field
http://amber.scripps.edu/antechamber/gaff.html

Cheers,
-Geoff

P.S. I can send a PDF of the first article to anyone -- AFAIK, it has  
the only set of published Tripos parameters.