Hi
It is much better. Th heat of formation is almost the same as in the
example but the next pb is :
GRADIENT NORM = 35.11809
** GRADIENT IS TOO LARGE TO ALLOW FORCE MATRIX TO BE CALCULATED,
(LIMIT=10) **
EITHER ADD 'LET' OR REDUCE GRADIENT
USING 'TS' OR OTHER GEOMETRY OPTIMIZER
I there something I can do with babel to solve that ?
A+
MN P
Le 25/04/2012 17:29, Noel O'Boyle a écrit :
Hi Marie-Noëlle,
What exactly is T.E.S.T.? Google cannot find it.
Without knowing, I'm guessing that you made a 2D structure. MOPAC
requires a 3D structure. Try using --gen3D to make a 3D structure.
If there is still a problem, it means that OB has gotten the units
confused, and it's a bug on our end. If that's the case, please send
us the mol file as an attachment.
- Noel
On 24 April 2012 14:17, Marie-Noelle Pons
<[email protected]
<mailto:[email protected]>> wrote:
Hi, I am new in using tools such as babel and mopac. I am first
running
a small test on formaldehyde. I have designed the mol file using
T.E.S.T. from US EPA, then used babel to get from .mol to .mop in
cartesian units. Now when I run mopac, some atoms are too close
one from
the other. I cannot see how to modify the distances within babel
(obvkously the distances between atoms are smaller than in the mopac
example), or is it a pb with T.E.S.T.
Thanks for your help
MN P
--
Dr Marie-Noëlle PONS
DR CNRS
Laboratoire Reactions et Génie des Procédés (LRGP) - CNRS
Université de Lorraine
ENSIC, 1, rue Grandville BP 20451
F-54001 Nancy cedex, France
tel: (33) 03 83 17 52 <tel:%2833%29%2003%2083%2017%2052> 77
fax: (33) 03 83 32 29 <tel:%2833%29%2003%2083%2032%2029> 75
e-mail: [email protected]
<mailto:[email protected]>
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Dr Marie-Noëlle PONS
DR CNRS
Laboratoire Reactions et Génie des Procédés (LRGP) - CNRS
Université de Lorraine
ENSIC, 1, rue Grandville BP 20451
F-54001 Nancy cedex, France
tel: (33) 03 83 17 52 77
fax: (33) 03 83 32 29 75
e-mail: [email protected]
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threat landscape has changed and how IT managers can respond. Discussions
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