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Showing 1 to 1 of 1 for “"Fluctuating charge alogorithm"”.
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Thermodynamics of Buried Water in Protein Cavities and Revised Algorithms for Introducing Polarizability to Molecular Dynamics Simulations
… in this process is also analyzed. Changes to the fluctuating charge algorithm that handles polarizability in molecular dynamics simulations were performed to allow for longer time steps. The fluctuating charge model treats partial charges as variables which are propagated using Lagrangian …