Exploració per autor "Trickey, Samuel"
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Incorporation of deMon2k as a new parallel quantum mechanical code for the PUPIL system
Bertran Cànovas, Òscar; Trickey, Samuel; Torras Costa, Juan (2010-11-15)
Article
Accés obertThe PUPIL system is a combination of software and protocols for the systematic linkage and interoperation of molecular dynamics and quantum mechanics codes to perform QM/MD (sometimes called QM/MM) calculations. The ... -
Software integration in multi-scale simulations: the PUPIL system
Torras Costa, Juan; Deumens, Erik; Trickey, Samuel (2006-07-25)
Article
Accés restringit per política de l'editorialThe state of the art for computational tools in both computational chemistry and computational materials physics includes many algorithms and functionalities which are implemented again and again. Several projects aim to ...