AMBER Archive (2009)

Subject: Re: [AMBER] Equilibrium bond lengths and angle values

From: Dmitri Nilov (nilovdm_at_gmail.com)
Date: Tue Apr 28 2009 - 05:56:38 CDT

Thanks a lot!

On Sat, Apr 25, 2009 at 1:05 AM, FyD <fyd_at_q4md-forcefieldtools.org> wrote:

> Dear Dmitri,
>
> I parametrize new rather simple ligand for MD calculation.
>> So first of all I`ve optimized geometry and got RESP charges using
>> ab initio QM-calculations. Then I`ve chosen parameters for bonds and
>> angles
>> by analogy with similar ones reproduced
>> in gaff.dat file. And at this point my question has arisen.
>> Is it appropriate to use equilibrium bond lengths and angle values from
>> gaff.dat file or it's better to use
>> equilibrium values obtained from my QM geometry optimization?
>>
>
> Bond & angle equilibrium values are important to get a good conformation
> representation. Taking equilibrium values for a new chemical group from
> X-ray structures or from ab initio data obtained using a high level of
> theory is widely used.
>
> regards, Francois
>
>
>
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