[ghemical-devel] pi conjugation?

[Rzepa, Henry]

In case the list is wondering about this deluge, these are all issues that 
emerged during the writing of 

http://www.ch.ic.ac.uk/wiki/index.php/Second_Year_Modelling_Workshop

Some force fields do allow (primitive) solution of  Huckel equations to
estimate the  pi resonance energy as a contribution to the total steric energy.

does anyone know if this is a feature of  Tripos  5.2?



Henry Rzepa. 
+44 (020) 7594 5774 (Voice); +44 (0870) 132 3747 (eFax); rzepahs at mac.com (iChat)
 http://www.ch.ic.ac.uk/rzepa/ Dept. Chemistry, Imperial College London, SW7  2AZ, UK. 

(Voracious anti-spam filter in operation for received email.
If expected reply not received, please phone/fax). 


_______________________________________________
ghemical-devel mailing list
ghemical-devel at bioinformatics.org
http://bioinformatics.org/mailman/listinfo/ghemical-devel
-- 

Henry Rzepa. 
+44 (020) 7594 5774 (Voice); +44 (0870) 132 3747 (eFax); rzepahs at mac.com (iChat)
 http://www.ch.ic.ac.uk/rzepa/ Dept. Chemistry, Imperial College London, SW7  2AZ, UK. 

(Voracious anti-spam filter in operation for received email.
If expected reply not received, please phone/fax).