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
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