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

From: Pengfei Li <ambermailpengfei.gmail.com>
Date: Mon, 19 Mar 2018 17:43:30 -0500

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
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