[CP2K-user] [CP2K:17971] Re: Lagrangian metadynamics parameters & tuning

[Marcella Iannuzzi]

Dear Alh.

If not specified, the temperature is set to the system's temperature
The tolerance for the temperature can but must not be specified. 
The units of the force constant are atomic units.
The choice of all these parameters is system dependent.  
Preparatory runs to explore the system's behaviour are strongly recommended 
to help in choosing the proper settings.

Regards
Marcella

On Tuesday, November 1, 2022 at 1:27:25 PM UTC+1 alh... at gmail.com wrote:

> Dear all, 
>
> I want to use Lagrangian MTD to study a reaction (since the barrier 
> appears to be high), I checked the CP2K manuals and the example at exercises:2015_cecam_tutorial:mtd1 
> [CP2K Open Source Molecular Dynamics ] 
> <https://www.cp2k.org/exercises:2015_cecam_tutorial:mtd1>
> I found that I need to specify 4 parameters for Lagrangian MTD, 
> (1)TEMPERATURE
> (2)TEMP_TOL  
> and for each CV, 
> (3) LAMBDA
> (4) MASS
>
> my questions are 
> (1) I understand why TEMPERATURE need to be specified, but why TEMP_TOL 
> (temperature tolerance) has to be specified?
> (2) is LAMBDA the force constant for the fictitious particle? what's the 
> unit?
> (3) what would be good values for TEMP_TOL and (most importantly) LAMBDA, 
> and, how to tune LAMBDA? 
>
> Thanks,
>
> Alh.
>
>
>
>

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