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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 the
use of PM6-D3H+ as the structural model and explicit solvent
effects, respectively effects and
are thus not relevant when comparing to DFT
calculations using PM6-D3H+ optimized geometries. calculations.
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