Velocity Unit keyword for external file

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Mrinmoy Mandal

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Sep 13, 2022, 11:51:32 PM9/13/22

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Hello members,

I am using a external velocity file to run QM/MM dynamics in CP2K and unit of external velocity is Angstrom/picosecond. I want to use this velocity unit without changing to bohr*au_t^-1, as a defaults unit in CP2K. Please tell me how to add 'Angstrom/picosecond ' keyword as a unit in CP2K input file.

Matt Watkins

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Sep 14, 2022, 1:15:10 PM9/14/22

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I don't think it is possible at the moment.

Looks like the Path Integral code can maybe accept units but standard cp2k MD is hardcoded to bohr*au_t^-1 whether from ext_restart or within the subsys section...

Should be a perl / python one-liner (or a couple of lines to be readable) to convert your velocities.