[ghemical-devel] Tripos 5.2

[Tommi Hassinen]

On Thu, 27 Jul 2006, Geoffrey Hutchison wrote:
> On Jul 27, 2006, at 2:36 AM, Tommi Hassinen 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.
>> 
>> this would work pretty well for distances and radii, but I'm afraid it 
>> would be too inaccurate for angle and torsion terms.  :(
>
> You're telling me that it's more inaccurate than using hydrogen parameters?

It's less inaccurate, you are right. But still I don't think it is a 
useful approximation. The time and effort is better spent by adding 
parameters for some specific elements instead (say Si for example).

Regards,

 	Tommi