Exploració per autor "Seabra, Gustavo M."
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PUPIL: a software integration system for multi-scale QM/MM-MD simulations and its application to biomolecular systems
Torras Costa, Juan; Roberts, Benjamin P.; Seabra, Gustavo M.; Trickey, Samuel B. (2015-07-04)
Article
Accés obertPUPIL (Program for User Package Interfacing and Linking) implements a distinctive multi-scale approach to hybrid quantum mechanical/molecular mechanical molecular dynamics (QM/MM-MD) simulations. Originally developed to ...