Yes, James, there is. It is no so much "bond" data, but structural data
involving from 2 to 4 atoms. To get this, simply use:
*minimize energy*
*show minimization*
To understand the tables, I would direct you to MMFF MMFF94 Force Field --
T. A. Halgren, J. Comp. Chem. 5 & 6 490-519ff (1996).
Bob
On Sat, Feb 22, 2014 at 10:32 AM, James <[email protected]> wrote:
> Hi,
>
> If you minimize a structure, you end up with an energy, which is
> presumably the sum of all the bonds' variations from ideal lengths and
> angles (including torsion), plus any non-bonded forces involved (e.g., Van
> der Waals -- although I would think these end up being represented as
> changes in bonding also, since these forces must affect the bonds as they
> push/pull on things). Most programs, including Jmol, output this energy as
> a single total number for the molecule. But, it seems that the program
> must, in order to sum the energies, how each individual bond varies from
> what the force field would consider a 0 energy configuration.
>
> Is there a way to get at this data? For example, to list each bond, its
> reference angle and length, its actual angle and length (I know this can be
> accessed), and how much it contributes to the overall single point energy?
> Reference heat of formation would be nice too, if available, since that
> would let you calculate a percent change in bond energy rather than just
> the difference from 0, although it certainly isn't clear to me that the
> system even possesses that information.
>
> Sincerely,
> James Ryley, PhD, Patent Agent
> SumoBrain: Intellectual Property Solutions & Data
> AcclaimIP <https://www.acclaimip.com/> |
> FreePatentsOnline.com<http://www.freepatentsonline.com/>|
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> BioMedSearch.com<http://www.biomedsearch.com/>
>
> This communication is confidential and may be subject to legal privilege.
> Nothing contained herein should be construed as legal or patenting advice.
>
>
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--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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