GROMACS version: 2021.3
GROMACS modification: No
Hello,
I see that gmx chi allows for the caluclation of a set of J-coupling constants and chemical shifts. The output provides a citation for the methods for calculating the chemical shifts but not one for the Karplus parameters used. I have found the values used in gromacs in the old mailing list archive ([gmx-users] definition of J-couplings in g_chi) and the github repository (gromacs/gmx_chi.cpp at main · gromacs/gromacs · GitHub line 472).
I am familiar with the sets from the groups Wirmer and Schwalbe, Ding and Gronenborn, and Vogeli and Ad Bax. The values in the Gromacs source code do not seem to be from any of these sets of Karplus parameters and I’m having trouble finding these values in the literature. Any help would be appreciated!
Brian