[ghemical-devel] Tripos 5.2

[Tommi Hassinen]

On Wed, 26 Jul 2006, Geoffrey Hutchison wrote:

> 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.

Hello,

this would work pretty well for distances and radii, but I'm afraid it 
would be too inaccurate for angle and torsion terms.  :(

I'm going to add better mol.mech. parameterizations later, but right now I 
don't have the time I need.

> 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

This paper is the one where I got the tripos 5.2 parameters we are using 
now.

Regards,

 	Tommi