Re: [Avogadro-devel] [ avogadro-Bugs-2980072 ] Optimize F2 Geometry

[David L. <lon...@gm...>]

On Wed, Mar 31, 2010 at 11:12 AM, Geoffrey Hutchison
<ge...@ge...> wrote:
>> We should probably launch the FF setup dialog after this warning --
>> can we make UFF the default FF? Or is there a reason for making MMFF94
>> the default?
>
> MMFF94 is a much more accurate force field for standard organics. (I'm surprised that F-F doesn't work, though.)
>
> My suggestion is that Avogadro adopt a "best method" option as the default. That is, if the force field can't be set up for MMFF94, switch to UFF. If someone picks a specific force field, use that and present the error.

Ah, ok. I'll take a look at this later today unless someone beats me to it ;-)

Dave