Metadynamics: about the COLVAR setting

[Jing Hu]

Dear cp2k developers and users

I'm trying to run metadynamics recently and have some very basic questions about CVs setting.  

1. How was the coordination CV  defined? Is it like the below?

2. For Distance CV, are there some ways to constraint the values range of CVs, like by changing some parameters?

Really hope to get the help of yours.

Best Regards

JHu

[Marcella Iannuzzi]

Dear JHu

The definition of the coordination number is the one you posted. But depending on the code you are using, the names of the parameters and the definition of the exponents might be different.

For the cp2k input, as the manual states, NN is the exponent at the numerator and ND the one at the denominator. 

To restrict the range of variation of a collective variable during meta dynamics, you can set a WALL in the corresponding METAVAR subsection

CP2K_INPUT / MOTION / FREE_ENERGY / METADYN / METAVAR / WALL

Regards

Marcella

[Jing Hu]

Dear Marcella

Thanks a lot for the answer. I'll try with the WALL section.

Best Regards

JHu