# Divalent ion parameterization in GROMACS

**URL:** <https://gromacs.bioexcel.eu/t/divalent-ion-parameterization-in-gromacs/13459>\
**Category:** User discussions\
**Created:** [May 13, 2026, 9:54am UTC](https://gromacs.bioexcel.eu/t/divalent-ion-parameterization-in-gromacs/13459 "2026-05-13T09:54:07Z")\
**Posts on this page:** 2\
**Page:** 1

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**Author:** ![Nainsybaghel](https://avatars.discourse-cdn.com/v4/letter/n/9fc29f/32.png) [@Nainsybaghel](https://gromacs.bioexcel.eu/u/Nainsybaghel)\
**Post date:** [May 13, 2026, 9:54am UTC](https://gromacs.bioexcel.eu/t/divalent-ion-parameterization-in-gromacs/13459/1 "2026-05-13T09:54:07Z")

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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.

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**Author:** ![hess](https://dub1.discourse-cdn.com/flex017/user_avatar/gromacs.bioexcel.eu/hess/32/416_2.png) [@hess](https://gromacs.bioexcel.eu/u/hess)\
**Post date:** [May 13, 2026, 9:58am UTC](https://gromacs.bioexcel.eu/t/divalent-ion-parameterization-in-gromacs/13459/2 "2026-05-13T09:58:02Z")

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