Re: [AMBER] Small Molecules parameters

From: David Case <>
Date: Sat, 28 Sep 2019 12:52:08 +0000

On Tue, Sep 10, 2019, Alaa Abdelrahman wrote:

>In part of my master, we parameterize two organic molecules. I was
>wondering which protocol used to develop GAFF force filed. I need the main
>article of GAFF (Development and testing of a general amber force
>field....2005). So, may anyone directs me to the exact procedures to
>general force field parameters for ethane molecule as an example? In
>details for force constant for bond, angle and dihedral. As well, is there
>any one script or code can be automatically used for this task. Any kind of
>support will be highly appreciates.

Please visit
This will show you how to parameterize a much more complex model. But
just substitute ethane for sustiva, and follow the same procedure.

...good luck...dac

AMBER mailing list
Received on Sat Sep 28 2019 - 06:00:06 PDT
Custom Search