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Showing 1 to 1 of 1 for “"Sparse Cholesky decomposition"”.
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Accelerated sampling of energy landscapes
… code for free energy basin-hopping and the SuiteSparse package for sparse Cholesky factorisation was refined, validated and tested. Tests were performed for both Lennard-Jones clusters and selected biomolecules represented using the AMBER potential. Significant acceleration of the vibrational …