Hello everyone,

I have a question concerning the analysis of the MSD after a Forcite Dynamics run. I am trying to model the diffusion of guest molecules in a porous structure.

I would expect that the MSD of the guest molecules shows an irregular behaviour for the first time steps, but then proceeds to evolve as a straight line as a function of the time step. Regularly, however, I observe the opposite behaviour: The MSD takes off as a reasonably looking straight line, but becomes very irregular towards the end of the run.

Is it possible that the x-axis is inverted with respect to the time evolution in the Dynamics run? Or am I missing something?

Any suggestion will be highly appreciated.

Best regards
Michael Fischer