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