[CP2K-user] [CP2K:21540] Well restraint in CP2K

[Edwin Helbert Aponte Angarita]

Dear CP2K users,

Is there any way to specify a well restraint in CP2K? By well
restraint I mean one whose energy penalty behaves like in the figure
attached, in which the harmonic restraint kicks in below a certain
value and above another, and has no effect for values in between. You
can see how this type of restraint is used in AMBER in this link:
https://ambermd.org/tutorials/advanced/tutorial4/

I would very much appreciate it if you can clarify for me how to do
this for lengths, angles and torsion angles.From what I can see here
https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/CONSTRAINT/COLLECTIVE/RESTRAINT.html
only a harmonic restraint is possible.

Kind regards,
Edwin.

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