[CP2K:2646] am i able to freeze atoms in geo opt?

Laino Teodoro teodor... at gmail.com
Sun Mar 28 10:08:43 UTC 2010

you can specify a LIST of atoms to freeze (this has nothing to do  
with MM or QMMM.. it just works independently of the way you compute  
energy/forces). Have a look at the reference manual at this link:



On 28 Mar 2010, at 12:00, alican wrote:

> Hello everyone,
> I've met with cp2k during the workshop in Bogazici University and now
> trying to apply what we have seen but i'm having some problems about
> some topics.
> I want yo make a geometry optimization but the point is, the spesific
> molecule i'm trying to work on is formed of a few layers and i do not
> want the seperate layers to move during the calculation process.
> Otherwise, computer gives an error after 3 hours. I know that we have
> the option "fix atoms" but as i understand, this is applicable for mm
> and qmmm. Is it possible to use the same command to fix atoms in geo
> opt? If so, how am i to define multiple fixing areas?
> I would be appreciated if you could help.
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