[CP2K-user] [CP2K:16371] Re: Reflective wall during MD

[Marcella Iannuzzi]

Dear Joe,

One possible way to enforce a similar behaviour is by employing
 CP2K_INPUT <https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT.html> / 
FORCE_EVAL 
<https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/FORCE_EVAL.html> / 
EXTERNAL_POTENTIAL 
<https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/FORCE_EVAL/EXTERNAL_POTENTIAL.html>
with a function of the type

1-(1-(y/y0)**n)/(1-(y/y0)**m)

with n<m  and both even numbers
regards
Marcella

On Saturday, December 11, 2021 at 5:12:39 PM UTC+1 mdsimula... at gmail.com 
wrote:

> Hello,
>
> I would like to run an MD that is periodic in the XZ directions and have a 
> relfective wall at a specified Y height.  Is that possible?
>
> There is some reference to a wall in free energy methods but I don't think 
> this is what I'm looking for.
>
>
> https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/FREE_ENERGY/METADYN/METAVAR/WALL.html
>
> Thanks for the help,
> Joe
>

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