Martín Otero-Lema, Raúl Lois-Cuns, Miguel A Boado, Hadrián Montes-Campos, Trinidad Méndez-Morales, Luis M Varela
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引用次数: 0
Abstract
An algorithm for the calculation of transport properties from molecular dynamics simulations, kute, is introduced. The method estimates the integrals from the Green-Kubo theorem, taking into account the uncertainties of the correlation functions in order to eliminate arbitrary cutoffs or external parameters whose values could alter the result. In this contribution, the performance of kute is tested against other popular methods for the case of a protic ionic liquid for a variety of transport properties. It is found that kute achieves the same degree of accuracy as the equivalent formulation of the Einstein relations while performing better than other methods to calculate transport properties using Green-Kubo methods.
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The Journal of Chemical Information and Modeling publishes papers reporting new methodology and/or important applications in the fields of chemical informatics and molecular modeling. Specific topics include the representation and computer-based searching of chemical databases, molecular modeling, computer-aided molecular design of new materials, catalysts, or ligands, development of new computational methods or efficient algorithms for chemical software, and biopharmaceutical chemistry including analyses of biological activity and other issues related to drug discovery.
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