I want to simulate, at a very coarse grained level, the interaction of water molecules with metal ions, specifically Calcium and Potassium. Is there a standard force field for this. I was told to use to the Martini potential but it doesn't seem to have metal ions...

  • $\begingroup$ I want a non atomistic (i.e. molecular) model of water and a compatible Ca and K model. I was thinking of using the Tip3p water model and trying to extend it for Ca and K.... $\endgroup$
    – RNs_Ghost
    Oct 4, 2013 at 10:36
  • $\begingroup$ TIP3P is not a coarse-grained model, as it has one point charge per atom… a coarse-grained force field has beads, i.e. each force center represents multiple atoms. $\endgroup$
    – F'x
    Oct 4, 2013 at 18:58

1 Answer 1


Forcefields for alkali ions in water have been developed for decades now, so the literature is rich with examples… and yet there still are significant developments (see this very new paper for only one such example).

If you want to have a forcefield for alkali ions that mix well with the TIP3P water model, you better look at what existing studies on such systems have done… this is an example, but you can find many others with searching through the literature.


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