Browsing Modelling and Simulation in Life and Materials Sciences by Subject "accuracy"

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    • Constant pressure hybrid Monte Carlo simulations in GROMACS 

      Fernández-Pendás, M.; Escribano, B.; Radivojevic, T.; Akhmatskaya, E.Autoridad BCAM (2014-12-31)
      Adaptation and implementation of the Generalized Shadow Hybrid Monte Carlo (GSHMC) method for molecular simulation at constant pressure in the NPT ensemble are discussed. The resulting method, termed NPT-GSHMC, combines ...