[CP2K-user] collective variable for metadynamics

[Nicolás Marcelo Rozas Castro]

Dear all,

I'm trying to run a metadynamic using as a collective variable (CV) the 
coordination number between two atoms. I have two main questions about this:

1.- How can I use more than one atom in the coordination number formula?
2.- How can I write a mathematical expression to use as a CV? For example 
something like: where is the length of the i-th bond. 

Regards
Nicolás Rozas Castro


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190617/9d7b0a7b/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Auto Generated Inline Image 1
Type: image/png
Size: 779 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190617/9d7b0a7b/attachment.png>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Auto Generated Inline Image 2
Type: image/png
Size: 328 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190617/9d7b0a7b/attachment-0001.png>