Gentle heating in QM/MM MD

[Dawid das]

Thanks. I thought this is it but it does not work for me as I expected.

Best wishes,
Dawid

W dniu piątek, 15 czerwca 2018 22:55:06 UTC+2 użytkownik Matt W napisał:
>
> https://manual.cp2k.org/cp2k-5_1-branch/CP2K_INPUT/MOTION/MD.html#ANNEALING
>
> On Friday, June 15, 2018 at 6:10:20 PM UTC+1, Dawid das wrote:
>>
>> Dear CP2K Users,
>>
>> Is it possible to do heating in my QM/MM MD simulations so that starting 
>> from 0K I will go to let's say 
>> 300 K in, for instance, 3 ps? Let's say the heating should be 
>> approximately linear. Can I do it somehow?
>>
>> Best wishes,
>> Dawid Grabarek
>>
>
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