Force field experts debate: zinc coordination fitting and non-scalable empirical parameterization
TimothyDuignan · x · 2026-10-28
In a debate with LindorffLarsen, Timothy Duignan notes that simulating zinc—requiring hand-fitting tetrahedral vs octahedral coordination—remains an unsolved problem, and many systems like potassium ion channel conductance lack accurate experimental data for parameterization. LindorffLarsen counters that classical force fields can't even get NaCl activity coefficients right without extensive empirical fitting, which obviously doesn't scale.
Related event: Researchers Debate Whether MLIPs Can Outperform Classical Force Fields(5 posts)→
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