[CP2K-user] One-sided Restraints (Walls) in MD
brehmin... at gmail.com
Tue Jan 22 13:43:54 UTC 2019
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?
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the CP2K-user