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
http://ambermd.org/tutorials/basic/tutorial4b/index.html.
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
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Received on Sat Sep 28 2019 - 06:00:06 PDT
