Metadynamics in cp2k

Raghav raghavs... at gmail.com
Wed Jul 18 12:49:38 UTC 2018


Dear cp2k users,
            I have some questions regarding implementation of metadynamics 
in cp2k -

1. Is the parameter LAMBDA of section METAVAR 
(https://manual.cp2k.org/cp2k-2_2-branch/CP2K_INPUT/MOTION/FREE_ENERGY/METADYN/METAVAR.html 
) same as the coupling constant k of the extended lagrangian scheme and if 
yes then 
2. How do we select the values this constant k and Mass of the auxilary 
variables for our system .

In the literature it says that Mass is chosen to maintain an adiabatic 
separation of atomic and auxiliary variable dynamics but I need a more 
clear answer, and what about k? How do we choose that?
I am using coordination numbers as collective variables for my system.

Thanks and regards
Raghav
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180718/55b1bdca/attachment.htm>


More information about the CP2K-user mailing list