[CP2K-user] [CP2K:13161] fixing the bond distance between two atoms (non bonded)

Sun Peng sp05... at gmail.com
Sat Apr 25 04:26:43 UTC 2020

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:

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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