Hi,
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 ?
Regards,
Rajasi
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.