[CP2K-user] [CP2K:21504] for constraint AIMD

[xuan Garrett]

Dear cp2k users,
I am running on test about the constraint AIMD with slow growth over the N2 
departure. The whole system is simple, which only contains 2 N atoms in the 
10 angstrom cubic box. Attached is my .inp file and the trajectory.xyz file 
for AIMD process. And the COLVAR is the distance between two N atoms. 

1. However, I find the during the whole AIMD trajectory, the whole N2 is 
rotating. I am wondering if my .inp setting possesses some problems?

2. How to print the COLVAR change during constraint AIMD. I can achieve the 
LagrangeMultLog. But without COLVAR change, how to plot the free energy 
change curve?

Best regards,
Xuan

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