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

[Matt W]

This setting only works with MD, to my knowledge, not for GEO_OPT type 
runs. We don't (as far as I know) have any internal way of fixing 
particular bond lengths etc.

On Saturday, April 25, 2020 at 9:14:47 AM UTC+1, Patrick Gono wrote:
>
> 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 <sp... at gmail.com <javascript:>> 
> 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 <rup... at gmail.com 
>> <javascript:>> 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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>>> <https://groups.google.com/d/msgid/cp2k/CAHo%2BLD5_Hpm-WRj2pX-t9-9GoYqrFJWGW2XFBhERjtAS5eYT5w%40mail.gmail.com?utm_medium=email&utm_source=footer>
>>> .
>>>
>>
>>
>> -- 
>> *祝您天天开心如意！*
>> *孙鹏 *
>> *+86 15913131189*
>>
>> *中山大学 化学院广东省广州市海珠区新港西路135号  510275*
>> *Your sincerely*
>> *Peng Sun*
>>
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>>
>
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