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Initialization phase of CFCMC

Started by wei123, March 10, 2023, 10:12:16 AM

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Hello RASPA community,

I tried using the CFCMC method in RASPA according to the example which specified an initialization, equilibration and production phase. As far as I know, the equilibration phase is used to calculate the biasing factor for a flat distribution of lambda. Based on the simulation resutls that I have obtained (attachment), it seems like there is not much going on during the initialization phase (input file also attached).

Can someone tell me what happens in the initialization phase of CFCMC and if the initialization phase is even necessary, when the equilibration phase is defined?

Thank you!


David Dubbeldam

Note that if you do not use an initialization phase, the bias is measured while the adsorption is going up.
Also note that you are comparing CBCMC vs CFCMC. I would guess that CB/CFCMC would probably not plateau like that during initialization.