From: FyD <>
Date: Sat, 26 Feb 2011 15:14:52 +0100


> Well that is a good question i used the Mertz kollmann charges within
> turbomole given those vdw radii - i have seen this parametrization
> done before using diffuse functions on the metal center and 6-31g* on
> the rest with dft

If I understand you, you got an optimized geometry & a MEP in these QM
conditions and then you fitted the charges using the
Merz-Singh-Kollman scheme in turbomole.

> I Think my trouble is that amber somehow does not recognize my
> hydrogens as tip3p maybe i should put in a vdw potential for Them?

TIP3P is for water; the types of your hydrogens in your metal complex
should be HC, H1, H2 if you use parm99...

Did you use "verbosity 2" in LEaP? What error messages do you get
(besides the one your reported previously)?

Difficult to help without more information... If you wish you can send
me your LEaP job (with leap.log, FF library & PDB file) so that I can
have a look.

regards, Francois

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Received on Sat Feb 26 2011 - 06:30:02 PST
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