Re: [AMBER] How to Convert gaussian force constant to Gaff?

From: Hector A. Baldoni <hbaldoni.unsl.edu.ar>
Date: Mon, 19 Mar 2018 22:44:54 -0300 (ARGSL-ST)

Hello !

 1 Hartree*(Bohr^2) = 2240.874995 kcal/(mol*Angstrom^2)

Greeting,
Hector



> And an additional factor of 0.5 need to be considered for converting the
> internal force constant in the Gaussian output file to obtain the force
> constant in GAFF. This is because there is no 0.5 in front of the bond
> force and angle force constants in the AMBER force field formulation (See
> equation 14.1 in the Page 243 of the AMBER 2017 manual:
> http://ambermd.org/doc12/Amber17.pdf
> <http://ambermd.org/doc12/Amber17.pdf>).
>
>> On Mar 19, 2018, at 5:43 PM, Pengfei Li <ambermailpengfei.gmail.com>
>> wrote:
>>
>> Hi Baris,
>>
>> The unit of the internal force constant in the Gaussian output file is
>> Hartree*(Bohr^2), while the force constant in GAFF is
>> kcal/(mol*Angstrom^2). You can calculate the conversion factor by
>> yourself.
>>
>> Hope it helps,
>> Pengfei
>>
>>> On Mar 9, 2018, at 10:02 AM, Bar─▒┼Ÿ Kurt <bariskurt007.gmail.com>
>>> wrote:
>>>
>>>
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>>
>
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>


--------------------------------------
 Dr. Hector A. Baldoni
 Profesor Adjunto (FQByF-UNSL)
 Investigador Adjunto (IMASL-CONICET)
 Area de Quimica General e Inorganica
 Universidad Nacional de San Luis
 Chacabuco 917 (D5700BWS)
 San Luis - Argentina
 hbaldoni at unsl dot edu dot ar
 Tel.:+54-(0)266-4520300 ext. 6157
--------------------------------------


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Received on Mon Mar 19 2018 - 19:00:02 PDT
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