GROMACS version: 2016
GROMACS modification: Yes/No
We are calculating J-coupling constants with the command gmx chi.
The simulated values are lesser than the experimental values.
Eliminated any probable issues of force field and water model.
Used same force field with which our system studied before.
The coupling constants based on 1993 JACS, paper by Ad Bax is J = A cos**2(d - 60) + B cos($ - 60) + C, where A = 6.51, B = -1.16, C = 1.60.
Just wanted to confirm whether the values of A and B are exactly used in the GROMACS model for the calculation