[CP2K-user] [CP2K:21791] Re: Need help regarding well tempered meta-dynamics in cp2k

[Marcella Iannuzzi]

Please study the tutorial at the link that indicated in the previous email
Regards
Marcella

On Monday, September 1, 2025 at 4:27:07 PM UTC+2 kaustubh... at gmail.com 
wrote:

> Thank you for the suggestion. Just one more doubt how to interpret the 
> colvar  metadynlog file because it comes without and headers. And after 
> this runs should I do anything else to ensure the methane breaks to CH3 and 
> H.
>
> On Mon, 1 Sept 2025, 15:50 Marcella Iannuzzi, <marci... at gmail.com> wrote:
>
>> Hello ?
>>
>> To combine all mid output in single files please add the following print 
>> section to the mid section 
>> &PRINT &COLVAR COMMON_ITERATION_LEVELS 3 &EACH MD 1 &END EACH &END COLVAR 
>> &HILLS COMMON_ITERATION_LEVELS 3 &EACH MD 1 &END EACH &END HILLS &END 
>> PRINT
>>
>> Further explanation of the input and output can be found ot
>> https://www.cp2k.org/exercises:2015_cecam_tutorial:mtd1
>> and
>> https://manual.cp2k.org/trunk/methods/sampling/metadynamics.html
>>
>> Regards
>> Marcella
>>
>>
>> On Sunday, August 31, 2025 at 11:54:32 AM UTC+2 kaustubh... at gmail.com 
>> wrote:
>>
>>> Hello, I am trying to break the methane molecule in the Mo2C+KCl molten 
>>> system.
>>> I have assigned two collective variables one C-H coordination number and 
>>> other H-Surface atom coordination number. The metadynamics simulation is 
>>> running but I am not able to interpret it. I am attaching the input and 
>>> output metadynlog log please explain the output values and corresponding 
>>> zeros. And for each step a new file is generated and I need one file like 
>>> energies which store all step information.
>>>
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>>
>

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