calculating molecule energy

Please, I using Instnat Jchem-5_4_1 and i would like .to how to calculate the energy of a molecule.

See calculated fields: http://www.chemaxon.com/instantjchem/ijc_latest/docs/user/help/htmlfiles/chemical_terms/chem_calc_pred_overview.html

 

See also these chemical terms functions:

 

mmff94Energy

dreidingEnergy

 

http://www.chemaxon.com/marvin/help/chemicalterms/EvaluatorFunctions.html

 

thanks Szabolcs, for your answer but i would like to know why the message "Chemical  Terms Expression is invalid" appears in red when using some functions like angle() in Instant JChem-5_4_1.

Hi Francis,

I have moved over your question to the Chemical Terms section of the forum. My colleagues will answer soon.

 

Best regards,

Szabolcs

ndom wrote:

thanks Szabolcs, for your answer but i would like to know why the message "Chemical  Terms Expression is invalid" appears in red when using some functions like angle() in Instant JChem-5_4_1.

Some fuctions does not work without parameters. E.g. angle() fuction requires three atom indexes as parameter in form

angle('1-2-3')

For more see Chemical Terms Reference Tables.

Zsolt

please, could someone describe to me how to use IJC to calculate the energy of a molecule?

1) Add a new Chemical Terms Field in IJC

2) Select the proper function from the Chemical Terms Reference Table:

www.chemaxon.com/marvin/help/chemicalterms/EvaluatorFunctions.htm

3) IJC: Type it into the adding "New Chemical Terms" window.

4) Specify name of the new field. - Click OK

4) Wait until calculation is ready - check progress bar at the bottom.

5) See results in the new field.