[ghemical-devel] Partial charge model in Tripos 5.2 force field

[Rzepa, Henry]

Does anyone know how this might be constructed in Tripos 5.2?

In particular, we were hoping to construct electrostatically bound
complexes involving a hydrogen bond between  Cl3C-H  and eg oxygen.
But the partial charges on  chloroform at  -0.15 on the chlorine,  +0.45
on the carbon, and  zero on the  hydrogen.  The result is no real 
hydrogen bonding.  Are we out of luck on this one? 
-- 

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. 

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