[ghemical-devel] Si Parameters in Ghemical 2.02

[Rzepa, Henry]

Could anyone tell me if the Tripos 5.2 force field in Ghemical has 
parameters for
carbonium ions,  ie R3C(+).

The GUI in Ghemical  2.02 does not appear to have any way of setting a
charge on an atom (either for carbonium ions, or eg oxyanions, etc).
But does the force field support such charges?

Whilst  I am on this theme,  the force field seems to assign a charge of
zero on the H  of  CHCl3.  This is  useful hydrogen bonding solvent, and
having a charge of  zero on  the H means that no electrostatic interactions
between this H  and eg  O can be modelled.
-- 

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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