simulated annealing using CP2K

Marcella Iannuzzi marci... at gmail.com
Wed Jul 15 10:56:21 CEST 2015


Yes ANNEALING works like this. Use a value smaller than 1 to decrease and 
larger than 1 to increase the temperature.
Be careful with the choice of the value, because the scaling factor is 
applied at each MD step to all velocities.

regards
Marcella


On Wednesday, July 15, 2015 at 10:46:33 AM UTC+2, Matt W wrote:
>
> 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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