[CP2K-user] [CP2K:21562] Re: Well restraint in CP2K

[Edwin Helbert Aponte Angarita]

Thank you both for your replies. Very useful.

Kind Regards,
Edwin.

On 6/20/25 8:59 AM, bmk wrote:
> Hi Edwin,
> 
> If you have compiled CP2K with PLUMED, you can also add the following to 
> your input:
> &FREE_ENERGY
>    &METADYN
>      USE_PLUMED .TRUE.
>      PLUMED_INPUT_FILE ./plumed.dat
>    &END METADYN
> &END FREE_ENERGY
> 
> and create a file plumed.dat containing for example:
> # vim:ft=plumed
> UNITS LENGTH=A ENERGY=kcal/mol time=ps
> FLUSH STRIDE=100
> 
> t: TORSION ATOMS=1,2,3,4
> 
> lwall: LOWER_WALLS ARG=t AT=0.5pi KAPPA=250.0
> uwall: UPPER_WALLS ARG=t AT=1.0pi KAPPA=250.0
> 
> PRINT ARG=t,lwall.bias,uwall.bias FILE=COLVAR STRIDE=100
> 
> 
> 
> Op donderdag 19 juni 2025 om 14:58:41 UTC+2 schreef Marcella Iannuzzi:
> 
>     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/ <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 <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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