[CP2K-user] How to constrain z position of a molecule in cp2k when doing metadynamics?

[Marcella Iannuzzi]

Dear Hongxia

Yes it is possible to constrain/restrain the position of a molecule. 
There are several ways to do it, either with restraints, or using external 
potentials, or doing metadynamics adding specific walls.
Yes in metadynamics such a restriction would affect the free energy, how 
and how much depends on the processes you are looking at. 
Examples and test inputs can be found on cp2k.org and among the regtests in 
the repository. 
e.g.,
https://www.cp2k.org/exercises:2015_cecam_tutorial:mtd1
cp2k/tests/Fist/regtest-15/metadyn4.inp
cp2k/tests/Fist/regtest-10/c60_pl_pl_angl1_restr.inp

Regards
Marcella

On Monday, July 19, 2021 at 3:39:28 AM UTC+2 hon... at gmail.com wrote:

> Dear cp2k users,
>
> I am trying to simulate a slab system, and would like to constrain one 
> molecule at the interfacial region. Would that be possible to constrain the 
> z position of a molecule in some range and do metadynamics? By doing that, 
> would the free energy be changed because of the constaint? If that is 
> possible, Could some one provide me the input doing that? 
>
> Thanks in advance!
>
> Sincerely
> Hongxia
>
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