Wyniki wyszukiwania dla: TINKTEP

• TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field

  Publikacja

  • J. Dziedzic
  • Y. Mao
  • Y. Shao
  • J. Ponder
  • T. Head-Gordon
  • M. Head-Gordon
  • C. Skylaris

  - JOURNAL OF CHEMICAL PHYSICS - Rok 2016

  We present a novel quantum mechanical/molecular mechanics (QM/MM) approach in which a quantum subsystem is coupled to a classical subsystem described by the AMOEBA polarizable force field. Our approach permits mutual polarization between the QM and MM subsystems, effected through multipolar electrostatics. Self-consistency is achieved for both the QM and MM subsystems through a total energy minimization scheme. We provide an expression...

  Pełny tekst do pobrania w portalu

• Raw data for the paper "Mutually polarizable QM/MM model with in situ optimized localized basis functions"

  Dane Badawcze

  open access

  • J. Dziedzic

  This dataset contains raw data used to generate plots in the paper Mutually polarizable QM/MM model with in situ optimized localized basis functions. The paper is devoted to a second generation of the TINKTEP model -- an QM/MM approach combining linear-scaling DFT (ONETEP) and a polarizable force field (AMOEBA).