Box movement in Adaptive Buffered Force QM/MM (AdBF-QM/MM)

[Ivan Gladich]

Dear all,

I am trying to model some surfactants on a liquid water slab using 
AdBF-QMMM.
The system was pre-euilibrated using classical MD and I remove the CoM 
movement using


COMVEL_TOL  1.0E-10


By the way, even after removing the CoM, the system experience some CoM 
movement. 
The trajectory looks like "shaking". 
I placed the trajectory and the X,Y,Z-position of my QM atom (file 
 Br_pos.dat) together with my input at 

https://drive.google.com/open?id=0B9kQhpI16-FudWhuUUxNT1AwQlE

Is this something excepted in QMMM due to the way in which forces are 
computed?

I remember, but I not sure, that the code should try place the QM dynamical 
region in order to avoid crossing with the PBC box.
But again, not sure of that...

Thank you for any possible help

Ivan
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