Optimize F2 Geometry

Bugs item #2980072, was opened at 2010-03-31 15:03
Message generated for change (Tracker Item Submitted) made by nobody
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Category: Commands / Extensions
Group: v 1.0.0
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: Nobody/Anonymous (nobody)
Assigned to: Nobody/Anonymous (nobody)
Summary: Optimize F2 Geometry

Initial Comment:
I draw a flurine molecule (F2) and press Ctrl+Alt+O but it says “Cannot set up the force field for this molecule.”


You can respond by visiting:
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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?

Dave

On Wed, Mar 31, 2010 at 11:03 AM, SourceForge.net
noreply@sourceforge.net wrote:

Bugs item #2980072, was opened at 2010-03-31 15:03
Message generated for change (Tracker Item Submitted) made by nobody
You can respond by visiting:
https://sourceforge.net/tracker/?func=detail&atid=835077&aid=2980072&group_id=165310

Please note that this message will contain a full copy of the comment thread,
including the initial issue submission, for this request,
not just the latest update.
Category: Commands / Extensions
Group: v 1.0.0
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: Nobody/Anonymous (nobody)
Assigned to: Nobody/Anonymous (nobody)
Summary: Optimize F2 Geometry

Initial Comment:
I draw a flurine molecule (F2) and press Ctrl+Alt+O but it says “Cannot set up the force field for this molecule.”


You can respond by visiting:
https://sourceforge.net/tracker/?func=detail&atid=835077&aid=2980072&group_id=165310


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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.

-Geoff

On Wed, Mar 31, 2010 at 11:12 AM, Geoffrey Hutchison
geoff.hutchison@gmail.com 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 :wink:

Dave