[CP2K-user] [CP2K:13165] fixing the bond distance between two atoms (non bonded)

[Patrick Gono]

Dear Rupesh,

You need to declare a collective variable representing the distance between
the two atoms in the SUBSYS part of the FORCE_EVAL section. You specify the
atoms by their indexes. Atoms are indexed in the order they appear in the
coordinate section or the coordinate file. Indexing starts at 1:
    &SUBSYS
        ...
        &COLVAR
            &DISTANCE
                ATOMS  11  35
            &END DISTANCE
        &END COLVAR
    &END SUBSYS

Next, in the MOTION section, you set the collective variable to the desired
value:
    &CONSTRAINT
        &COLLECTIVE
            TARGET   5.0833                   ! this value is in bohr
            INTERMOLECULAR T
            COLVAR 1                              ! index of the collective
variable, in order of appearance in the SUBSYS section
        &END COLLECTIVE
    &END CONSTRAINT

I attach a sample input file for your convenience.

Yours sincerely,
Patrick Gono


On Sat, 25 Apr 2020 at 06:26, Sun Peng <sp05... at gmail.com> wrote:

> Hi, Rajaraman,
> In my opinion, you can just fix the two atoms in three directions by
> adding the &CONSTRAINT subsection under the section MOTION. For more
> details, you can check the reference manual website:
> https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/MOTION/CONSTRAINT.html
>
> Penson
> Sun Yat-sen University
>
> On Sat, 25 Apr 2020 at 10:46, RUPESH TIWARI <rupesh... at gmail.com>
> wrote:
>
>> Dear all,
>>               I want to fix the distance between two atoms (non bonded)
>> and optimise the whole systems using DFT in cp2k. Can anyone please tell
>> me, how to fix the distance between two atoms.
>>
>> --
>> Rupesh Kumar Tiwari
>> C/o: Prof. Gopalan Rajaraman
>> Junior Research Fellow (CSIR)
>> Department of Chemistry
>> IIT Bombay
>> Mumbai- 400076
>>
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>> .
>>
>
>
> --
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