How can I apply additional potential in gromacs?

GROMACS version: 2021.2
GROMACS modification: No

Hello. I am a entire newbie for the MD.
I want to do mdrun for Zinc ion in methanol solution for practice.
(Just repeat the md of Inorg. Chem. 2011, 50, 17, 8509–8515)

The paper said “The newly developed Zn2+–methanol potential has been included in the GROMACS package”.
However I can’t find the zinc ion in any rtp or itp file of oplsaa force field folder. (gromacs/share/gromacs/top/oplsaa.ff/)

So, I think I have to addition the Zn2+ - methanol potential in this folder… There are the analytical function and parameter values in paper, but I don’t know how to apply this to gromacs practically…

image

How can I use this potential in gromacs?
and Can you recommend a manual or handbook to consult?

Hi,
the analytical form reported above is not implemented in GROMACS . Here you find the implemented potential Non-bonded interactions — GROMACS 2022.1 documentation. My guess is that the authors used tabulated potentials (available in GROMACS upto 2018). But it is just a guess.
Better to ask directly to the authors to provide you the parameters file for GROMACS.
Best regards
Alessandra