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
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