how to define time-dependent function
Zhiyao Duan
gum... at gmail.com
Mon Oct 2 18:57:52 UTC 2017
Dear all,
I would like to gradually switching a system from Hamiltonian 1
to Hamiltonian 2 during a MD simulation.
I used the mixed force evaluation in cp2k as followed.
My question is if the value of k can depend on the current time step of MD
simulation,
so I could achieve gradual switching instead of performing MD at a fixed
value of k.
Thank you in advance.
Zhiyao
&FORCE_EVAL
METHOD MIXED
&MIXED
MIXING_TYPE GENMIX
NGROUPS 2
&GENERIC
MIXING_FUNCTION E1+k*E2
VARIABLES E1 E2
PARAMETERS k
VALUES 0.
&END
&END
&END
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20171002/cd82c0a1/attachment.htm>
More information about the CP2K-user
mailing list