[CP2K:4369] Fix bond length and angle

Ari Paavo Seitsonen ari.p.s... at gmail.com
Sun Apr 7 18:18:24 CEST 2013


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
>
>  --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+uns... at googlegroups.com.
> To post to this group, send email to cp... at googlegroups.com.
> Visit this group at http://groups.google.com/group/cp2k?hl=en.
> For more options, visit https://groups.google.com/groups/opt_out.
>
>
>



-- 
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
  Ari P Seitsonen / Ari.P.S... at iki.fi / http://www.iki.fi/~apsi/
  Physikalisch-Chemisches Institut der Universit├Ąt Z├╝rich
  Tel: +41 44 63 55 44 97  /  Mobile: +41 79 71 90 935
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20130407/f9b71ed2/attachment.html>


More information about the CP2K-user mailing list