[ghemical-devel] Tripos 5.2

[Geoffrey Hutchison]

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? Yes, I agree that it's worse than having accurate  
parameters for a range of elements. But I don't see why it's bad for  
late-period elements of the same family -- better than nothing!

Just my $0.02,
-Geoff