[CP2K-user] [CP2K:17119] Re: metadynamics for H2, wrong curve

[Marcella Iannuzzi]

Dear Laura

The simulation box has L=10,  but the atoms are moving to distances larger 
than L/2, which cannot be described correctly by the model,
even with PERIODIC NONE conditions. 
Regards
Marcella


On Friday, June 10, 2022 at 2:41:44 PM UTC+2 laura.b... at edu.unito.it wrote:

> Hi everyone,
>
> I was trying to simulate the H2 dissociation with metadynamics in CP2K so 
> I set up the input attached below (h2_noconstrained.inp). (In this input 
> the number of steps is set to 10000, but then I increased them up to 20000 
> from the restart file). Then, I integrated the gaussians with graph.popt 
> and for the first 9000 steps the curve was okay, but then new unexpected 
> minima appeared (see figure).
> Is there something wrong in my input? 
>
> Thank you,
> Laura
>

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