• 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 obert
      The 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'editorial
      The 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 ...