Need help regarding well tempered meta-dynamics in cp2k

[Kaustubh Pathak]

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.

[Marcella Iannuzzi]

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

[Kaustubh Pathak]

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.

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[Marcella Iannuzzi]

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

Regards

Marcella

[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.

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