fes-1

[贾建峰]

Dear cp2ker, 

I do a metadynamic calculaiton with cp2k. In the simulation time,  at about 2 ps, I get a fes.dat with graph.psmp from the restart file, and based on it, the free energy profile was plotted as shown in fes-1.jpg (see attached files). At about 8 ps, I get anohter fes.dat with graph.psmp frome the restart file, and another free energy profile were plotted as fes-2.jpg( see attached files). My question is why the two profiles different so much. Why the barrior in fes-1.tif was disappeared? Which one is corrected?

Jianfeng Jia