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 Mon Sep 26 2011 - 18:30:03 PDT
