<div dir="ltr">Hello, I would like to ask for help concerning the post processing module for metadynamic simulations included in the CP2K code graph.popt. I am investigating dissolution processes at the mineral surfaces in water. So far I did some metadynamics calculations with cp2k using three collective variables (CVs), each of which are coordination numbers of one specific atom at the surface towards surrounding species on the surface and OH-groups. Now the one thing I am wondering about is the following: With graph.popt module I obtain the FES and respective minima like this: graph.popt -ndim 3 -ndw 1 2 3 -periodic 1 2 3 -file *-1.restart -find-minima -cp2k Then I sort the minima by free energy value, from lowest to highest. After sorting them I search for two minima having specific CV combinations, one being close to the configuration at the start of the simulation (tolerance of up to 0.2) and the second is the CV configuration where the coordination number to surrounding species at the surface becomes close to zero (again 0.2 tolerance), which means it is dissolved. With the found CV points from the minima file I run the following: graph.popt -ndim 3 -ndw 1 2 3 -periodic 1 2 3 -file *-1.restart -find-path -point-a CV1(start) CV2(start) CV3(start) -point-b CV1(diss) CV2(diss) CV3(diss) -cp2k What I don’t quite understand is now in the mep.data file the path sometimes go through a point which is lower in free energy than the global minimum found by the minima search. How is this possible, can I somehow correct for this or do I have to change sth. in the CV setup? If you need anymore insight or maybe some files just tell me. I would appreciate your help. Thank you in advance. Best regards, René Schliemann  </div>