Force field for Magnesium

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GROMACS version:
GROMACS modification: Yes/No
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I am going to run a molecular dynamics simulation as a part of my research for a protein-ligand complex (KRAS-GTP) using Gromacs. But it has Mg as a cofactor. In literature, I have come across ways to generate topology for protein and ligand. But there is any specific mentioning about Mg ( even though Mg is.a part of the complex). I need to know which is best to be used to generate force field parameters for Mg.

I would be pleased if anyone experienced in this could help me to get through this. Thank you.

2

You should use the ion parameters which come with the forcefield you’re going to use for GROMACS. Depending on how you generated your protein-ligand topology, you might need to rename the Mg ions to match the name found in the atomtypes.atp file from your forcefield.