Is there a way to calculate 2J coupling constant using GROMACS?

11 December 2020 0 10K Report

Hi,

I wanted to calculate J coupling constant from my MD simulations. I used gmx chi option to get 3J(HN,Ha) for the phi dihedral angle. Does GROMACS provide any tool to obtain 2J(N,Ca) instead of manually solving Karplus equation?

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