Now showing items 1-2 of 2

  • 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)
    Open Access
    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)
    Restricted access - publisher's policy
    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 ...