[CP2K-user] [CP2K:21560] Re: Well restraint in CP2K

[bmk]

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/ 
>> > 
>> > 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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