[CP2K-user] [CP2K:20348] Why the free energy profiles are different at different simulation time

[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?


Your sincerely,
Jianfeng Jia

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