Metadynamics

Ali rnalo... at gmail.com
Wed Jan 26 23:32:38 CET 2011


Dear CP2K users,

I am perfoming some metadynamics simulations and would like to start
a regular simulation (non metadynamics) using the history dependent
bias obtained from the metadynamics simulation. Is there any easy way
to do this. For example, if I started a new simulation from the
EXT_RESTART file with RESTART METADYNAMICS set to to true but not
including the DO_HILLS flag will the ensuing simulation include the
bias? If not, how else can this be done? I suppose one could start a
new metadynamics run with very large sigmas, but that would be a work
around.

Ali


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