[CP2K-user] [CP2K:11210] One-sided Restraints (Walls) in MD

Omar Valsson omar.v... at gmail.com
Tue Jan 22 14:33:49 UTC 2019

Dear Martin,

This is easy to do using the PLUMED plugin, specially using the LOWER_WALLS



On 22. January 2019 at 14:43:57, M. Brehm (brehmin... at gmail.com) wrote:

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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