AMBER Archive (2009)

Subject: Re: [AMBER] converting vibrational frequency

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• In reply to: David A. Case: "Re: [AMBER] converting vibrational frequency"
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Dear Prof. David,

 Thanks for your kind reply. I am working with organic molecules and try to
generate force field parameters for my molecule. I did QM calculation and
got the vibrational frequencies. From this I would like to calculate the
corresponding force constant for bond / angle. How will I get the force
constant from vibrational frequencies?.

Thanks in advance
Aneesh

On Mon, Jun 1, 2009 at 5:09 PM, David A. Case <case_at_biomaps.rutgers.edu>wrote:

> On Mon, Jun 01, 2009, aneesh cna wrote:
> >
> > Can anyone help me in converting vibrational
> frequencies (
> > in cm**-1) to kJ mol**-1 A**-2 and/or kJ mol**-1 rad**-2 ?
>
> These are not equivalent units. It looks like you are confusion
> frequencies
> (expressed as wavenumbers, essentially a unit of energy) with force
> constants.
>
> ...dac
>
>
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• Previous message: FyD: "Re: [AMBER] different comformations to choose for RESP"
• In reply to: David A. Case: "Re: [AMBER] converting vibrational frequency"
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