simulated annealing using CP2K
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.
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
> 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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