Grand reaction
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Grand reaction
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WebMar 22, 2024 · We used Langevin molecular dynamics to sample process (1) and and Monte Carlo for sampling the grand reaction ensemble [51,52] accounting for processes (2) and (3). The volume of the simulation box V gel , the hydrophobicity parameter ε , the chemical potentials of the ions and the ionization constant K are the input parameters for … WebWe introduce the grand-reaction method for coarse-grained simulations of acid-base equilibria in a system coupled to a reservoir at a given pH and concentration of added salt. It can be viewed as ...
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