Acceptance rate of swap (insertion and deletion moves)

Started by rshukre, November 29, 2021, 09:18:33 PM

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I am studying the adsorption of small molecules (carbon dioxide, propane, methane) in zeolite 13X using GCMC in RASPA. I am using the forcefield of Calero et al. (2004) and Garcia-Sanchez et al. (2009) for the same. Is there a general rule of thumb for the acceptance rate (For ex. >= 50%) of swap moves (insertion and deletion) in GCMC simulations for adsorption in porous materials?
Can this rate be increased by increasing the number of initialization (plus equilibration) cycles in GCMC simulations ?


David Dubbeldam

I would say > 0.1%. Lower then that and you will really have to simulate a long time. With biasing you can increases the acceptance at the cost of computing more.