[CP2K-user] [CP2K:21811] Re: Need help regarding well tempered meta-dynamics in cp2k

[Kaustubh Pathak]

I ran the metadynamics run with a NT_HILLS = 100, WW = 0.0008 and WTGAMMA =
10, SCALE = 0.1 (For both CVs which are CN of C-H and CN of C-surface atom)
and the methane molecule broke to CH in 3 ps run. Like for 30 hills
deposited , I am getting activation energy as 30 kJ/mol which is very less
from the expected value which is around 150 kJ/mol what would be the
possible reasons for this? I have put a distance constraint on one CV (
distance between methane carbon and surface atom ) as the methane molecule
was going up into the KCl salt but not included it in metadyn block because
I wanted to bias based on the two CVs based on coordination number.

On Tue, 2 Sept 2025, 12:12 Marcella Iannuzzi, <marci.akira at gmail.com> wrote:

>
> 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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