[CP2K-user] [CP2K:19184] Transition state optimization with Dimer Method

[Alex Brown]

Dear Luca,

Thanks a lot for these suggestions. 

You mentioned that we need to evaluate and provide the vectors. How does 
one evaluate it? Can you provide more insights on this?

Please find attached my input file. Let me know if anything looks off.

Thanks,
Alex

On Tuesday, 8 August 2023 at 04:52:22 UTC-4 luca bellucci wrote:

> Dear Alex,
>
> By default, dimer vectors are assigned randomly. However, if you
> prefer, you can assign each vector with its related keyword as follows:
> DIMER/DIMER_VECTOR
>
> Currently, there are no tools available for ad-hoc generation, so you
> need to evaluate and provide these vectors manually within the
> DIMER_VECTOR section. Refer to a restart file for additional
> information regarding the syntax.
>
> Your experience is quite common. Selecting a single configuration from
> metadynamics does not guarantee convergence, also when the chosen
> configuration closely resembles the transition state (TS). As a
> practice, I typically extract 5-6 conformations from a molecular
> dynamics (MD) simulation and perform a brief minimization using
> conjugate gradient (CG), usually with no more than 4/5 steps depending
> on the system. Subsequently, I initiate a dimer search on all these
> configurations or choose the most promising ones.
>
> For more specific info, please provide the input file.
>
> Best regards,
>
> Luca
>
>
>
> On Mon, 2023-08-07 at 20:26 -0700, Alex Brown wrote:
> > Dear CP2K Experts,
> > 
> > I am trying to refine potential transition states I obtained from
> > some Metadynamics calculations. I have looked at other conversations
> > on here around implementing dimer method and have learned a little
> > bit about that. 
> > 
> > I want to know how do one define the dimer vector for the
> > calculation? I ran a calculation without specifying the dimer vector
> > and the calculation fell into the reactant state.
> > 
> > Does anyone have any tips for this? 
> > 
> > Also is there any drawback of my strategy of using Metadynamics
> > calculation and guessing TS to later refine it? Just want to know if
> > people would have some tips or suggestions on this idea.
> > 
> > Thanks,
> > Alex
> > 
> > 
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>
>

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