About the settings of the COLVAR in cp2k
Kevin Chiang
max198... at gmail.com
Tue Mar 6 10:20:31 UTC 2018
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/20180306/f272faf1/attachment.htm>
More information about the CP2K-user
mailing list