[CP2K-user] [CP2K:17970] Lagrangian metadynamics parameters & tuning

[alh chin]

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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