Browsing by Author "Trickey, Samuel"
Bertran Cànovas, Òscar; Trickey, Samuel; Torras Costa, Juan (2010-11-15)
Open AccessThe 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 ...
Torras Costa, Juan; Deumens, Erik; Trickey, Samuel (2006-07-25)
Restricted access - publisher's policyThe 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 ...