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We benchmark the performance of various computational approaches, ranging from the classical nonpolarizable force fields AMBER FF96 and FF99SB, the polarizable force fields AMBER FF02polEP and AMOEBAbio09 to the semiempirical DFT method SCC‐DFTB. The test set consists of nine conformations of gas‐phase protonated gramicidin S, a cyclic decapeptide. We discuss their structural features in relation...
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