[ghemical-devel] Re: New Force Field

[Tommi Hassinen]

On Fri, 14 May 2004, Geoff Hutchison wrote:

> The old force field is still the default and the new one seems to work
> OK so far.

Ok, that's good.

> Is there anything I can do to help out with the
> parameterization? I'd be glad to do some QM calculations "on the side"
> if it helps with at least basic parameters for Br, I, and Se. No
> particular hurry, but being able to do "cleanup" for some of these
> compounds would be wonderful.

I'm afraid it's still to early for this. But I'll keep you informed...

> IIRC, the new parameter fit is automatically-generated from QM
> calculations?

Yes, this is the idea. So one can (finally) enhance/extend the parameter
sets by adding new data files.

Regards,

	Tommi