[CP2K-user] One-sided Restraints (Walls) in MD

M. Brehm brehmin... at gmail.com
Tue Jan 22 13:43:54 UTC 2019

Dear Community,

CP2k allows to define restraints of all different colvar types during MD 
simulations. However, it seems that the harmonic potential of the restraint 
is always "two-sided", i.e., it rises both if the current colvar value is 
larger or smaller than the target value.

I would like to add a soft lower boundary on some distances. This is to 
prevent the (unwanted) formation of a specific covalent bond from happening 
during AIMD. For distances above the threshold distance, I don't want to 
alter the potential energy surface - I just want the harmonic repulsion for 
distances smaller than the threshold.

Is there any trick to achieve this within CP2k?

Best regards,

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