[AMBER] 1/2 term in dihdral

From: Mayank Dixit <mdixit.binghamton.edu>
Date: Fri, 1 Mar 2019 17:27:36 -0500

Dear Users,
                 I attached a chromophore with protein. I used gaff force
filed for chromophore and ff14sb force field for protein.
In gaff, the following potential model is used.
[image: image.png]

In the case of ff14sb force field, 1/2 is not included in the dihdral term.

I am using gaff force field for azo benzene and ff14sb force field for
protein.
Which potential model i should use?


I took potential parameter for dihdral terms for azo benzene from

J Mol Model (2012) 18:2479–2482
The equation is given below.
[image: image.png]
Here k1=73.79kJ/mol and k2=19.67kJ/mol. In the amber force field parameters
files, I should take k1/2 and k2/2 or just k1 and k2 .

your help and support are highly appreciated.
Thank and regards
MD


_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber

image.png
(image/png attachment: image.png)

image.png
(image/png attachment: 02-image.png)

Received on Fri Mar 01 2019 - 14:30:02 PST
Custom Search