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Royal Society of Chemistry, Dalton Transactions, 10(45), p. 4370-4379, 2016
DOI: 10.1039/c5dt03865k
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Coarse graining of force fields for metal–organic frameworks
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Abstract
We have adapted our genetic algorithm based optimization approach, originally developed to generate force field parameters from quantum mechanic reference data, to derive a first coarse grained force field for a MOF, taking the atomistic MOF-FF as a reference.