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• W2529548983 abstract "Adaptive molecular resolution approaches in molecular dynamics are becoming relevant tools for the analysis of molecular liquids characterized by the interplay of different physical scales. The essential difference among these methods is in the way the change of molecular resolution is made in a buffer (transition) region. In particular a central question concerns the possibility of the existence of a global Hamiltonian which, by describing the change of resolution, is at the same time physically consistent, mathematically well defined, and numerically accurate. In this paper we present an asymptotic analysis of the adaptive process complemented by numerical results and show that under certain mathematical conditions a Hamiltonian, which is physically consistent and numerically accurate, may exist. Such conditions show that molecular simulations in the current computational implementation require systems of large size, and thus a Hamiltonian approach such as the one proposed, at this stage, would not be practical from the numerical point of view. However, the Hamiltonian proposed provides the basis for a simplification and generalization of the numerical implementation of adaptive resolution algorithms to other molecular dynamics codes." @default.
• W2529548983 created "2016-10-14" @default.
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• W2529548983 date "2016-10-28" @default.
• W2529548983 modified "2023-09-23" @default.
• W2529548983 title "Adaptive molecular resolution approach in Hamiltonian form: An asymptotic analysis" @default.
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• W2529548983 doi "https://doi.org/10.1103/physreve.94.043321" @default.
• W2529548983 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/27841657" @default.
• W2529548983 hasPublicationYear "2016" @default.
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