Jan Jensen edited subsection_Benchmarking_ProCS15_against_full__.tex  over 8 years ago

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\subsection{Benchmarking ProCS15 against full QM calculations}  Eq \ref{eqn:procs} is parameterized using OPBE/6-31G(d,p)//PM6 calculations so we compare ProCS15 against full OPBE/6-31G(d,p)//PM6-D3H+ calculations on Ubiquitin (1UBQ) and GB3 (2OED) to test for errors introduced by the inherent additivity assumptions and the structural simplifications in the model systems used for the DFT calculations. The results are summarized in Table \ref{table:vsqm}. The first row, marked "all", summarize results for ProCS15 if all but the last two terms term  of Eq \ref{eqn:procs} are included. The last two terms correct term corrects  for theuse of PM6-D3H+ as the structural model and  explicit solvent effects, respectively effects  andare  thus not relevant when comparing to DFT calculations using PM6-D3H+ optimized geometries. calculations.