Metadynamics Parameters

Marcella Iannuzzi marci... at
Wed Jun 6 09:20:28 UTC 2018

Dear Raqhav, 

these settings are strongly system dependent. 
For the parameters you mention, important are the amplitude of the 
fluctuations at equilibrium, and the extension of the space that you want 
to explore.

On Sunday, June 3, 2018 at 2:58:53 PM UTC+2, Raghav wrote:
> Dear Experts,
>                       I am getting familiar with how to do metadynamics 
> calculation using cp2k and in doing so I got some questions -  
> 1. How do we decide on the value of the Parameter SCALE in METAVAR section?
> 2. How do we decide on the parameter POSITION in the section WALL?
> Thanks
> Raghav
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the CP2K-user mailing list