Divalent ion parameterization in GROMACS

User discussions
1

Hi,

If I want to add divalent ions (Mg2+, Ca2+) in the Molecular Dynamics simulation system. What is the probable approach for their parametrisation?

Is simply upgrading 12-6 LJP to 12-6-4 LJP sufficient, or not? If so, how do I proceed with that?

Should I use Drude prepper instead?

Please provide your valuable suggestions.

Thankyou.

2

This is not a GROMACS question, but a force field question. Note that 12-6-4 potentials are not supported.