(a) Fern plastocyanin solvated by 6383 waters; (b) fern plastocyanin; and (c) the 42-atom QM region is the type-1 Cu center of fern plastocyanin.
Errors in total potential energy calculated with mean field QM/⟨MM⟩ method converge to a constant as the mean field time n·Δt increases to 10 000 fs.
Average potential energies (kcal/mol) for quantum CH3COO− and 504 TIP3P waters. The errors in the parenthesis are relative to the n = 100 and m = 1 values.
Average potential energies (kcal/mol) obtained with m = 1 and m = 20 for n = 1000. The errors for m = 20 are relative to those for m = 1.
Total wall clock hours actually used or estimated to finish a million steps of MD simulation with QM/MM, QM/⟨MM⟩, and pure MM methods.
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