[ghemical-devel] Re: New Force Field

[Geoff Hutchison]

On May 14, 2004, at 10:09 AM, Tommi Hassinen wrote:

> Now that you mentioned the new force field, I must say that the work on
> that is not yet complete. I'm not even sure which version is at the 
> moment
> in libghemical, but if it seems to have problems I can quickly switch 
> back
> the parameter set that has always been in the v1.00 tree. But that's 
> just
> good if you have a chance to test it...

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

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

Thanks,
-Geoff