[CP2K-user] [CP2K:21558] Re: Well restraint in CP2K
Marcella Iannuzzi
marci.akira at gmail.com
Thu Jun 19 12:58:41 UTC 2025
Hi Edwin,
It should be possible by setting an external potential.
Then any functional form is allowed.
For example
&EXTERNAL_POTENTIAL
ATOMS_LIST 1..237
FUNCTION K*(SQRT(X^2+Y^2+Z^2)/R)^10
PARAMETERS K R
UNITS hartree angstrom
VALUES 0.1 25
&END EXTERNAL_POTENTIAL
Regards
Marcella
On Thursday, June 19, 2025 at 11:09:44 AM UTC+2 helb... at gmail.com wrote:
> 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
> (<helb... 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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