How can I use Lennard-Jones and Buckingham Potential at the same time?

User discussions
1

Dear GMX Users:

I am trying to simulate methanol diffusion in MFI Zeoilite ( Si and O atoms). I got the parameters from a paper in which they used the DL-POLY package. They used Lennard-Jones potential for both Methanol-Methanol and Methanol-MFI interactions and Buckingham Potential for MFI Intercrystaline (MFI atoms) interactions. Can I define this system in Gromacs? I mean can I use both Lennard-Jones and Buckingham at the same time?
This is the link to the Paper:

Thanks, in advance, for your help

2

I think the way to do this (unless there is a simple way I haven’t come across, but this is good information to have anyway) would be to use tabulated potentials and then control the interactions between different energy groups in your .mdp file. See answers to this question on the forum:

3

Dear Lois,

Thank you very much for your answer.