Two questions about METADYNamics

William Tao ywta... at gmail.com
Fri Jul 27 14:45:39 UTC 2018


Dear Dr. Iannuzzi,

Thank you for your quick response and answering my question.

The system I am running is actually a chemical reaction. Basically we can 
say that higher temperature has higher possibility for the reaction to 
occur. With regard to the FES, can we say that the free energy barrier is 
lower when the temperature is higher? (It seems to be a statistical 
mechanics question.)

Thanks.

Best regards,

William



在 2018年7月27日星期五 UTC-4上午9:07:03,Marcella Iannuzzi写道:
>
> Dear William,
>
> How the FES changes with temperature  depends on the system.
> The .restart file contains the position and size of the spawned hills.
> Regards
> Marcella
>
>
> On Friday, July 27, 2018 at 2:19:12 PM UTC+2, William Tao wrote:
>>
>> Dear CP2K community,
>>
>> I am now running meta-dynamics simulations for a quite small system (<10 
>> atoms). 
>>
>> I have two questions concerning the meta-dynamics.
>>
>> 1. If I run two meta-dynamics simulations, where only the temperature is 
>> different (one high and the other low), should we expect two different free 
>> energy profile? Especially the barrier height.
>>
>> 2. I found in one tutorial to use "graph" program to obtain the FES data 
>> by using ".restart" file. What information is contained in such a 
>> ".restart" file that can be used to calculate the free energy profile?
>>
>> Thank you.
>>
>> Best regards,
>>
>> William
>>
>
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