[CP2K-user] [CP2K:17682] Re: Velocity Unit keyword for external file

[Matt Watkins]

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.
Matt

On Wednesday, 14 September 2022 at 04:51:32 UTC+1 mrinmoym... at gmail.com 
wrote:

> 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. 
>

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