About the settings of the COLVAR in cp2k

Marcella Iannuzzi marci... at gmail.com
Mon Mar 12 08:59:49 UTC 2018

Dear Kevin,

please check in the repository the examples among the tests to have some 
hints on how to use the reaction_path colvar.
For instance in 


Examples are also available for restraints and constraints, e.g.,




On Tuesday, March 6, 2018 at 11:20:31 AM UTC+1, Kevin Chiang wrote:
> Dear all:
> I'm a cp2k user that wants to use this program to perform enhanced 
> sampling techniques for some reaction paths.
> As I read the manual, I found that the COLVAR of the system can be set as 
> the reaction path via the keyword "REACTION_PATH"
> Nevertheless, I still cannot get it after reading the texts in the manual. 
> Could anyone teach me how to use this command? I want to know not only the 
> specification of the COLVAR but also the way to set up the constraints (and 
> restraints). 
> Thank you for the help.
> Kevin
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180312/504bf944/attachment.htm>

More information about the CP2K-user mailing list