WALL for Metadynamics in CP2K

Meili Liu

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Jul 14, 2022, 11:07:12 PM7/14/22

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Dear CP2K users,

I want to check one point with you. I read section WALL in CP2K. This section is used to control the activation of walls on COLVAR during a metadynamic run. So when I used x-axis as CV1 and y-axis as CV2, could I achieve to add a WALL for z-axis (z-axis is not CV in current metadynamics run.)?

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Section WALL

Controls the activation of walls on COLVAR during a metadynamic run. [Edit on GitHub]

Many thanks in advance!

Best,

Meili

University of Miami

Quentin Pessemesse

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Jul 14, 2022, 11:43:35 PM7/14/22

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Hello,

What I would do is add a z-axis CV3 with a Gaussian width equal to 0 (SIGMA 0.0) and add a wall to CV3. That way you do not deposit hills on CV3 but still have a wall on it.

I hope that answers your question.
Best,

Quentin

Le 15 juil. 2022 à 05:07, Meili Liu <meilil...@gmail.com> a écrit :

Dear CP2K users,

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Meili Liu

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Jul 14, 2022, 11:53:19 PM7/14/22

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Dear Quentin

Thank you so much for your prompt and wonderful answers. It's helpful very much.