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

alh chin alhchin at gmail.com
Tue Nov 1 12:27:25 UTC 2022

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 ] 
I found that I need to specify 4 parameters for Lagrangian MTD, 
and for each CV, 
(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 
(3) what would be good values for TEMP_TOL and (most importantly) LAMBDA, 
and, how to tune LAMBDA? 



You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/1f3e0e4d-1efa-444e-8184-fbc24a4ed409n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20221101/915aff3c/attachment.htm>

More information about the CP2K-user mailing list