[CP2K-user] [CP2K:21420] Constrain on collective variable

[Muhammad Saleh]

Hi, first of all 1000 kcalmol seems to high. For your error, it means you
need to specify which atom or molecule that your constrainst will be
applied, something like this

   &COLVAR
     &DISTANCE
       ATOMS 599 1008 # Atoms indexes where your constraint applied
     &END DISTANCE
    &END COLVAR

Best
MuS


On Mon, Apr 28, 2025 at 6:29 AM bijaya pathak <bijayapathak85 at gmail.com>
wrote:

> Dear all,
> I'm running a meta dynamics simulation on cp2k, my collective variable is
> distance(covalent bond  length). Previously , I've applied restrain on CV
> but those were intermolecular. In the present case my input file looks like
> follows:
>
> &CONSTRAINT
>      &COLLECTIVE
>        COLVAR  1
>        TARGET [angstrom] 1.8
>        &RESTRAINT
>          K [kcalmol] 1000
>        &END RESTRAINT
>     &END COLLECTIVE
> But it gives an *error*:
> "Constraint section error: you have to specify at least one of the
> following keywords: MOLECULE, MOLNAME or INTERMOLECULAR"
>
> *MOLECULE {Integer}*
> *Specifies the index of the molecule kind (in input file order)on which
> the constraint will be applied. MOLECULE and MOLNAME keyword exclude
> themself mutually.*
> This keyword cannot be repeated and it expects precisely one integer.
> *MOLNAME {Word}*
> *Specifies the name of the molecule on which the constraint will be
> applied.*
> This keyword cannot be repeated and it expects precisely one word.
>
> I do not understand what is meant my molecule kind in the input file . Can
> anyone help me with the issue ? I have tried various values for the keyword
> as per my understanding , but it gives error stating* index does not
> match.*
> Any suggestions will be appreciated.
> Thanking you
> Bijaya
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+unsubscribe at googlegroups.com.
> To view this discussion visit
> https://groups.google.com/d/msgid/cp2k/d50aed0d-78a6-471b-9354-b7dafb5ff1a1n%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/d50aed0d-78a6-471b-9354-b7dafb5ff1a1n%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/CAPD_w6ybj9NeAW0e%2BO4DnmAc37S9%3Dh%3DgxABkaA0DQ4jtMUnJPw%40mail.gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250428/0a0206c3/attachment-0001.htm>