Change hydrogen mass for molecular dynamics

[Raghav]

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)]

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]

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)]

Hi Raghav

 

Your guess is correct.

 

Best

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[Raghav]

Hi Matthias,

Great! Thanks for the help.

Best,

Raghav Saxena