Tabulated potential tables

User discussions
1

GROMACS version: 2025
GROMACS modification: Yes/No
Here post your question
Are tabulated potential tables implemented in 2025 release?
Can I use Bham potential?

Thanks

2

If you are asking about tabulated non-bonded potentials, the answer is no. No Buckingham either. We want to reimplement tabulated potentials, but we need to find the resources.

3

Thank you hess.

Sorry to hear that.

So, if I use 2018, can I use tables where I combine Bham and LJ?

If yes, may I have examples of tables and a brief description of how to use them?

Thanks
Eliza

4

With tables, in 2018, you only have two functions and parameters. So you can not easily combine LJ and Bham with several parameters. But if you only have one or a few sets of Bham parameters, you can do those with a few tables.

5

Thanks again hess!

I am wondering what happens with the non-bonded parameters that I do not define? Are they computed somehow? eg with amber99

Thanks

6

What do you mean? Lennard-Jones parameters for non-same atom type pairs? Those are computed using the combination rule chosen.