[CP2K-user] Box movement in Adaptive Buffered Force QM/MM (AdBF-QM/MM)

[niao cai]

hi 
Is this website(
https://drive.google.com/open?id=0B9kQhpI16-FudWhuUUxNT1AwQlE) valid?  I 
can't open.


在2017年2月23日星期四 UTC+8 下午4:15:42<Ivan Gladich> 写道：

> 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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