[CP2K:4369] Fix bond length and angle

[Ari Paavo Seitsonen]

Dear Jinyu,

  As discussed a couple of times in this group recently, it is not possible
to performation a direct geometry optimisation using constraints on
distance, angle or dihedral. You can use simulated annealing and molecular
dynamics if you need to achieve such an optimisation.

    Greetings from Nice/Nizza,

       apsi


2013/4/4 Jinyu Li <jinyu.... at gmail.com>

> Dear all,
>
> I am wondering if it is possible to fix all the bond length, angle
> and dihedral in the DFT minimization of a non-covalent protein complex?
>
> Thanks.
>
> Best regards,
> Jinyu
>
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-- 
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  Ari P Seitsonen / Ari.P.S... at iki.fi / http://www.iki.fi/~apsi/
  Physikalisch-Chemisches Institut der Universität Zürich
  Tel: +41 44 63 55 44 97  /  Mobile: +41 79 71 90 935
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