simulated annealing using CP2K

Matt W MattWa... at gmail.com
Wed Jul 15 10:46:33 CEST 2015


There is an ANNEALING variable in the MD section. My understanding is that 
at each step velocities would be rescaled by this factor (I've never used 
it).

Matt

On Wednesday, July 15, 2015 at 9:41:57 AM UTC+1, Samuel Andermatt wrote:
>
> I don't think you can change the temperature over the course of a 
> simulation, you will have to do multiple runs, one for each temperature. 
> Fixed cell you have by choosing the NVT ensamble.
>
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