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1. 1. Alexandria: A General Drude Polarizable Force Field with Spherical Charge Density

   Författare :Mohammad Mehdi Ghahremanpour; David Van der Spoel; Kresten Lindorff-Larsen; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Molecular mechanics; Force field; Drude oscillator model; Alexandria library; GROMACS; Physics with specialization in Biophysics; Fysik med inriktning mot biofysik;

   Sammanfattning : Molecular-mechanical (MM) force fields are mathematical functions that map the geometry of a molecule to its associated energy. MM force fields have been extensively used for an atomistic view into the dynamic and thermodynamics of large molecular systems in their condensed phase. LÄS MER