Ehan Hemmasi

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Questions related from Ehan Hemmasi

What is Generalized AMBER Force Field (GAFF) parameters for Lithium ion (Li+)?

I am MD simulating a PolyIL system doped with LiTFSI salt in GROMACS. Non-bonded parameters of Li do not exist in the force field directory!

last month 3,590 2 View

Proper pseudopotential file for Cerium (Ce) compatible with Quantum Espresso/version.7 for applying Hubbard correction?

Does anyone know how i can get a proper pseudopotential file for Cerium (Ce) compatible with Quantum Espresso/ version.7, as it needs Hubbard correction on 4f valence electrons? The existing...

22 May 2025 5,267 3 View