Hi all,
I understand this will have been covered before, but unfortunately efforts made by myself using the instructions in the PLUMED manual were not satisfactory.
How should one go about documenting/recording the converged/convergence of the FES (free energy surface) during PLUMED's metadynamic calculation? Is it not enough to continually sample the same reaction coordinate using progressively with time until the profile stops changing? And would this demonstrate multiple recordings between different minima in the landscape?
Thanks
Besides showing that your profiles cease to change substantially with increasing simulation time, it is useful to show explicitly that you have multiple barrier crossings (if you know a priori what kind of barriers could there be in your system), and that you sample a relevant ensemble of states (since the added potential can do really bad or unexpected things to your system if you e.g. set the boundaries/walls wrong). So it'd be nice to see the time evolution of your reaction coordinate, and some snapshots of the system during the simulation (at least the final state).
If you choose right CVs for your research, well tempered MTD would have a obvious evidence for convergence. The Gaussian height will be zero and the simulation when CVs are zero will keep for a long time (maybe 50ns or 100ns). I would think it converges.