[CP2K:3073] Metadynamics

Teodoro Laino teodor... at gmail.com
Wed Jan 26 23:39:13 CET 2011


Hi Ali,

you can restart the metadynamics but, instead of not including the DO_HILLS,
you need to set it equal to FALSE. This should include the bias, but avoid the addition of any further hill.

Teo

On Jan 26, 2011, at 11:32 PM, Ali wrote:

> 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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