Re: [OpenBabel-Devel] forcefield classes

[Jean <jea...@no...>]

Le dimanche 18 février 2007 à 22:15 -0500, Geoffrey Hutchison a écrit :
> On Feb 17, 2007, at 11:00 PM, Tim Vandermeersch wrote:
> 
> > changes to ghemical to output information about individual  
> > interactions. At the moment the first results look good, but a way  
> > to get ghemical to run in batch mode would be usefull for validation.
> > All the energy expressions and graphs on the wiki for the ghemical  
> > forceifeld are also finished.
> 
> Great. I'll e-mail Tommi to see about a Ghemical batch tool. There  
> definitely was one for v.1.0 -- it was "target1" vs. the GNOME  
> "target3."

Use libghemical?

Cheers,
Jean