Jumps in potential energy in ad- buffer force QM/MM simulations

[Rahul Hardikar]

Dear Experts,

How can one understand the equilibration when using an adaptive buffer 
force QM/MM simulation. The reason is that when I plot the K.E., T and P.E. 
over the trajectory
there are jumps in P.E. due to change in number of atoms in the QM_CORE and 
QM_BUFFER regions. The K.E. and T however do not show these jumps at all.
What is the best way to scale the P.E. in order to see/show the 
equilibrated region. Please find the plot attached for your reference.

Thanks in advance,
Rahul
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