Change hydrogen mass for molecular dynamics

Raghav

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May 12, 2022, 10:33:27 PM5/12/22

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Dear cp2k community,

Is it possible to change mass of hydrogen to that of deuterium or tritium for AIMD simulations? I want to use heavier hydrogen isotopes to leverage larger time step.

Best Regards,

Raghav Saxena

Krack Matthias (PSI)

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May 13, 2022, 12:34:52 AM5/13/22

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Dear Raghav

you can define the atomic mass for an atomic kind with the MASS keyword in the &KIND section.

HTH

Matthias

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Raghav

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May 13, 2022, 11:20:18 AM5/13/22

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Hi Matthias,

Thank you for the response. I assume the unit is "amu" as that is not highlighted in the manual.

Best Regards,

Raghav Saxena

Krack Matthias (PSI)

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May 13, 2022, 11:52:22 AM5/13/22

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Hi Raghav

Your guess is correct.

Best

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Raghav

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May 13, 2022, 1:45:21 PM5/13/22

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Hi Matthias,

Great! Thanks for the help.

Best,

Raghav Saxena

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