[CP2K-user] [CP2K:16188] Re: Wall constraint in QMMM

[Marcella Iannuzzi]

yes
CP2K_INPUT <https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT.html> / 
MOTION <https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/MOTION.html> / 
FREE_ENERGY 
<https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/MOTION/FREE_ENERGY.html>
 / METADYN 
<https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/MOTION/FREE_ENERGY/METADYN.html>
 / METAVAR 
<https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/MOTION/FREE_ENERGY/METADYN/METAVAR.html>
 / WALL 
<https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/MOTION/FREE_ENERGY/METADYN/METAVAR/WALL.html>

Marcella


On Thursday, November 4, 2021 at 5:39:03 PM UTC+1 saja.ma... at gmail.com 
wrote:

> Hi all,
> Is there any possibility to define a "wall" limit/constraint for CVs 
> during metadynamics simulation?
>

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