I've never used the SYBYL force field myself, so I don't know the answer.
You'd better have a look at a manual for the SYBYL force field itself.

If LP stands for a lone pair, and it should be included as an isolated
(MM) point,
yes, you'd have to include a dummy atom in the ATOMS block for it. There
should
be indeed a direct correspondence between the MM_CONNECTION_TABLE and
the ATOMS block.

On Thursday, July 25, 2002, at 03:10 , Pierre Kennepohl wrote:

> Hi everyone,
>
> I am just getting familiar with the ADF QMMM features and I've run
> into a
> problem for which there seem to be no examples. In a particular
> molecule,
> I have an amine in the MM part and it seems to be causing a lot of
> problems. I am assuming that "LP" in the sybyl force field stands for
> lone
> pairs and that for things to work, I need to somehow include the LP in
> my
> MM connection table. However, I think there needs to be a direct
> correspondence between the MM table and the Atoms key input. What
> would I
> need to do in the Atoms key to address this issue? (a dummy atom?)
>
> Any assistance in clearing this up would be greatly appreciated...
> Thanks,
> Pierre
>
> --
> Pierre Kennepohl kennepohl_at_caltech.edu
> Division of Chemistry and Chemical Engineering
> California Institute of Technology
>
>
>
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Marcel Swart

Organische en Anorganische Chemie
Faculteit der Exacte Wetenschappen
Vrije Universiteit Amsterdam

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F +31-(0)20-4447488
E swart_at_chem.vu.nl
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Received on 2002-07-29 19:31:32