[CP2K-user] [CP2K:21556] Re: Well restraint in CP2K

[Edwin Helbert Aponte Angarita]

Dear All,

I would really appreciate an answer to this question, even if it is
that it is not possible to do this with CP2K.

Kind Regards,
Edwin.

El dom, 15 jun 2025 a las 2:44, Edwin Helbert Aponte Angarita
(<helbert2a at gmail.com>) escribió:
>
> 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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