In my cluster gold atom is bonded to sulphur, for such non standard residues
can I do this in AMBER .
On Mon, Sep 26, 2011 at 9:08 PM, Jason Swails <jason.swails.gmail.com>wrote:
> You could perform a minimized scan using both an appropriate QM method and
> the force field without your dihedral parameter, then fit your parameters
> to
> the difference. I've taken that approach to parametrizing the dihedral
> term
> between connected benzene rings in the past with some success.
>
> Of course this won't work too well if you're missing too many parameters.
>
> HTH,
> Jason
>
> On Mon, Sep 26, 2011 at 5:09 PM, kirtana S <skirtana4.gmail.com> wrote:
>
> > I am using a inorganic nanocluster protected with organic interface.
> > Can anyone tell me how to know the parameters for dihedral ,
> >
> > IPT JPT KPT LPT IDIVF PK PHASE PN
> >
> > Please tell me how we derive the parameters for IDIVF is 1 PK is 0 .
> > How should I go for the other parameters in this section .
> >
> > Thanks
> > Kirtana
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> >
>
>
>
> --
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Candidate
> 352-392-4032
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Received on Tue Sep 27 2011 - 15:00:03 PDT
