GROMACS version: 2020.5
GROMACS modification: No
I am running a coarse-grained simulation using iterative Boltzmann Inversion in GROMACS. For this simulation, I am using a custom potential which is
V = -kT*log(g®)
where g® is the rdf of the all-atom simulation. i do not have g® in a symbolic form, but in the form of tuples, (r, g®). In order for me to use this custom potential V, I believe I would need to use tabulated potentials in GROMACS.
I look at this piece of documentation, and I see that if I generate a cubic splines between my points in (r,g®), I can make my tabulated potentials.
My question is, how do I make such custom tabulated potentials? Most of the files I see are for LJ potentials, but what if I have a custom potential of the form I have mentioned above?