Molecular Dynamics simulation of electrons

[Kal]

GROMACS version: 2021.4
GROMACS modification: No
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Hi All,

I need to simulate electrons in different liquids. However, I do not have LJ parameters for electrons to do the MDS. How can I use QMMM methods to do this?

Cheers, Kal

[dmorozov]

Hi Kal,

I don’t think this is possible with QMMM, because in QMMM we assumes that electrons are somehow bound to the atom nuclei.