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, Barış Kurt <bariskurt007.gmail.com> wrote:
>>
>>
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Received on Mon Mar 19 2018 - 16:00:03 PDT
