[CP2K:5157] Re: GEO_OPT with constrained distances

[Arielle Carra]

Thank you very much for your quick reply.

Lavinia


On Thu, Apr 10, 2014 at 2:24 AM, Florian Schiffmann <flosch... at gmail.com
> wrote:

> Dear Lavina,
>
> in CP2K it is not possible to use constraints in geometry optimizations.
> The only way to achieve a similar behaviour is via restraints, i.e. a
> spring like term which acts as a energy penalty for the colvar.
> The input is similar to a constraint:
>
> a) specifiy your colver in subsys
> b) in MOTION add the contraint section, add the COLVAR section, set a
> TARGET which corresponds to your desired geometry, don'T forget the
> INTERMOLECULAR keyword, add the RESTRAINT section and specify a K value in
> there.
>
> TARGET will be the equilibrium value of the spring and the k value
> specifies the spring constant. You might have to play a bit with K to
> obtain the desired result.
> If you are interested in energetics be careful only to use the electronic
> energies as the total energy will contain the contribution from the spring,
> which is artificial.
>
> Flo
>
>
>  --
> 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.
> For more options, visit https://groups.google.com/d/optout.
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140410/cf8e4580/attachment.htm>