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

RUPESH TIWARI rupesh... at gmail.com
Sat Apr 25 02:46:29 UTC 2020


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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