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Challenges in Parameterization and Sampling for PPy

Challenges in Parameterization and Sampling for PPy. John Fonner Schmidt Lab Data Blitz 9.16.09. Process Overview. Parameterization. H-N-H Conformer. N-N-N Conformer. ? energy = 24.7kcal/mol N1 = -0.43298 N2 = - 0.34026 N3 = -0.4101. ? energy = 0.0 kcal/mol N1 = -0.26617

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Challenges in Parameterization and Sampling for PPy